GENERAL INFO
Title:
Mo-11
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/193860
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C27H51MoN2O4P2Na
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
373.150 K
Pressure
50.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Toluene
Eps= 2.374100
Eps(inf)= 2.238315
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2381.62106693
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0278
2.3358
-3.2022
5.6509
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.5760
-237.0342
-276.2643
7.8199
-8.4830
0.2678
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2381.62106693
Eh
Zero-point correction
0.746624
Eh
Thermal correction to Energy
0.817507
Eh
Thermal correction to Enthalpy
0.818689
Eh
Thermal correction to Gibbs Free Energy
0.638148
Eh
Sum of electronic and zero-point Energies
-2380.874443
Eh
Sum of electronic and thermal Energies
-2380.803560
Eh
Sum of electronic and thermal Enthalpies
-2380.802378
Eh
Sum of electronic and thermal Free Energies
-2380.982919
Eh
IR spectrum
Selected frequency:
.... select ....
Base
20.0967
32.7464
41.7377
45.8920
50.0925
58.4114
63.0463
65.4174
67.3132
72.1667
74.3729
75.5473
89.7680
94.4195
98.2623
101.7110
103.4633
108.7785
112.4354
116.5284
121.8785
134.0923
138.3760
144.0525
146.1653
149.9543
165.9254
176.6325
179.6465
186.0306
196.6715
198.1151
207.2907
208.5420
214.6051
221.3902
225.0657
228.8748
233.0174
239.3259
243.0245
249.6512
252.5354
255.1887
256.5845
259.0953
263.3492
271.5641
272.1391
273.3463
290.5983
299.7359
303.5336
313.9712
320.2335
324.8522
351.1612
356.9683
360.1914
369.2414
374.5695
381.4375
387.7484
395.3932
399.5002
416.7138
428.2161
433.1464
457.6847
469.0655
470.2320
494.8275
506.0465
514.0951
522.0619
548.0195
551.1888
569.4697
573.9429
617.4607
617.8082
621.7491
624.3674
625.8092
645.9476
647.1544
685.9416
690.2020
695.6732
700.7444
770.7904
786.9278
806.4471
830.8786
834.9697
905.4654
906.5633
907.0031
908.8627
909.1306
917.5863
918.9372
919.8913
922.1496
949.4718
961.1658
962.7095
964.6238
966.8524
970.0699
970.5296
970.7750
987.2172
993.1381
998.0334
1007.7715
1017.1430
1018.2363
1048.4771
1050.4182
1050.6893
1071.2058
1074.8224
1082.1801
1095.8155
1110.4343
1112.9798
1120.6015
1126.4157
1129.3348
1135.9278
1141.3152
1151.9626
1154.9951
1158.6607
1159.5152
1169.2857
1171.1829
1178.2573
1178.3866
1180.7914
1184.1059
1189.8513
1229.6308
1235.9042
1245.7723
1248.0822
1250.6294
1252.3822
1270.2240
1273.9786
1282.6582
1303.3779
1304.2251
1316.6827
1317.9863
1320.9398
1326.4716
1331.4001
1334.7215
1369.4002
1370.1530
1374.3937
1375.9080
1377.4325
1379.4112
1386.6545
1388.8565
1391.9733
1392.2203
1399.2933
1416.3928
1419.2858
1421.3136
1426.5140
1435.6574
1439.1988
1439.4335
1442.6267
1444.1703
1445.9466
1448.6186
1450.6097
1453.6358
1453.8706
1456.6375
1457.6789
1458.7968
1460.8485
1461.3523
1463.8906
1465.2816
1466.1627
1467.8506
1469.2927
1469.7867
1470.8482
1473.0302
1480.9329
1525.0580
1551.2527
1555.1914
1578.1905
1659.6591
1668.1140
1671.5418
1778.3203
2577.8429
2803.1200
2828.8993
2875.1607
2911.5093
2938.4612
2982.5316
2985.0611
3007.3031
3007.8406
3009.7106
3009.9243
3013.7655
3014.0336
3014.2762
3014.5827
3018.0685
3018.1894
3019.0438
3032.0817
3032.3676
3034.3124
3037.1257
3059.7846
3063.7177
3080.8399
3082.2919
3086.1803
3087.8430
3088.1292
3090.3615
3091.3109
3093.2505
3093.9148
3098.8356
3104.1690
3104.7930
3110.4946
3112.0725
3116.5986
3120.4302
3123.5369
3124.9032
3132.1614
3161.3406
3176.7447
3184.4692
3191.6068
3198.3311
3207.3094
3289.6259
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0278
2.3358
-3.2022
5.6509
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-222.5760
-237.0342
-276.2643
7.8199
-8.4830
0.2678
Report data
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