GENERAL INFO
Title:
16F
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192799
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C23H44FeN2OP2
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
Temperature
373.150 K
Pressure
30.00000 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
TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1893.09125919
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0437
5.0286
5.5906
8.5377
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.9937
-212.6182
-202.4730
-15.1175
3.6347
7.1716
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1893.09125919
Eh
Zero-point correction
0.634636
Eh
Thermal correction to Energy
0.688477
Eh
Thermal correction to Enthalpy
0.689659
Eh
Thermal correction to Gibbs Free Energy
0.548748
Eh
Sum of electronic and zero-point Energies
-1892.456623
Eh
Sum of electronic and thermal Energies
-1892.402782
Eh
Sum of electronic and thermal Enthalpies
-1892.401600
Eh
Sum of electronic and thermal Free Energies
-1892.542511
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.9983
42.8102
46.7217
56.6514
63.1082
83.2985
91.3692
97.4913
103.8702
107.1002
110.7299
116.9180
119.1193
121.2284
129.8224
150.6989
152.7589
167.1510
176.3006
182.8610
187.3090
196.6383
219.6851
222.5421
227.6703
229.2374
239.1519
245.3321
249.1112
256.5677
260.1680
261.4567
278.0625
280.8741
291.6387
303.2685
312.1754
322.4233
338.4648
344.5153
361.9198
370.5674
382.5105
388.1887
392.8181
402.2963
414.1467
428.7071
434.1976
438.6540
443.4684
468.3618
473.0205
509.1628
516.6011
533.8484
554.5857
581.3275
587.6926
614.2117
622.5781
624.4945
629.1421
651.2257
652.9540
698.2863
705.3182
707.6288
752.1592
756.5353
778.4729
792.5504
813.0157
828.1950
834.4445
847.7562
873.7165
902.7523
907.7414
910.2437
912.1328
913.6643
914.3205
918.2814
921.3948
930.7063
949.4340
962.8606
963.9843
964.5127
964.5939
966.7135
969.2546
972.1618
979.5270
986.5140
1014.8447
1018.4747
1026.1741
1044.5000
1046.7253
1054.6156
1087.2522
1092.4338
1102.6748
1112.7069
1117.1972
1122.6749
1125.2348
1138.2446
1143.5195
1169.4534
1171.6647
1172.0087
1175.2506
1176.1725
1196.7743
1225.8202
1228.7319
1247.0947
1251.9326
1255.5543
1264.2229
1266.4712
1288.1864
1300.4662
1303.4008
1306.0254
1306.6297
1314.4387
1319.6309
1339.4310
1342.0317
1365.8613
1368.0935
1373.5743
1375.1213
1378.4969
1384.1150
1385.4692
1388.4996
1393.5803
1396.6487
1410.7274
1417.4442
1432.0961
1435.0060
1436.9836
1439.0132
1441.0911
1444.7926
1446.6118
1447.3763
1449.8089
1452.1759
1452.9657
1453.4811
1455.3750
1458.8489
1460.2608
1463.9113
1465.8047
1467.4326
1469.2502
1482.8712
1503.9397
1610.8054
1638.3086
1850.9852
1960.7756
3006.6739
3007.9170
3011.6963
3013.5155
3013.8672
3014.4065
3014.7781
3016.9943
3020.2686
3021.6780
3022.2135
3028.3590
3031.2519
3040.8715
3049.1540
3079.1692
3083.4349
3083.6226
3088.5075
3091.6370
3092.6038
3093.6667
3095.1745
3099.0597
3099.1322
3105.3297
3106.5558
3110.5732
3111.4731
3113.7272
3113.8213
3115.2184
3116.0598
3116.4567
3125.3675
3128.9987
3133.6836
3145.3848
3162.1263
3164.1206
3191.9482
3450.2921
3517.0491
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0437
5.0286
5.5906
8.5377
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.9937
-212.6182
-202.4730
-15.1175
3.6347
7.1716
Report data
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