GENERAL INFO
Title:
08DMF
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/192760
Program:
Gaussian 09 ES64L-G09RevD.01
Author:
Artus Suarez, Lluis
Formula:
C20H46FeN2O2P2
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:
-1855.22701617
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9970
-5.6586
1.4948
5.9370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.7138
-204.3548
-205.4885
-3.1233
-1.8352
-15.9346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1855.22701617
Eh
Zero-point correction
0.639307
Eh
Thermal correction to Energy
0.693511
Eh
Thermal correction to Enthalpy
0.694693
Eh
Thermal correction to Gibbs Free Energy
0.552464
Eh
Sum of electronic and zero-point Energies
-1854.587710
Eh
Sum of electronic and thermal Energies
-1854.533505
Eh
Sum of electronic and thermal Enthalpies
-1854.532323
Eh
Sum of electronic and thermal Free Energies
-1854.674552
Eh
IR spectrum
Selected frequency:
.... select ....
Base
34.1449
44.3792
51.8789
52.9727
69.7724
72.8627
81.9641
89.8962
94.4440
102.3968
105.9598
113.8978
118.3134
121.9918
132.4385
145.5997
149.0248
166.7668
174.8415
186.0361
194.9393
207.4904
217.1522
226.2827
226.5194
232.5376
241.3938
242.7297
247.1173
253.6296
257.7061
265.2125
267.5828
273.6064
287.3414
291.6174
294.9993
301.4183
314.6829
316.3586
328.9908
337.3771
342.6200
356.9784
364.6696
381.6215
383.8708
391.6295
399.5609
404.8494
428.7447
435.4112
443.6384
452.3257
467.0278
468.4505
507.0803
518.7299
558.2577
576.3815
589.7459
609.7402
624.9259
631.0420
653.7665
656.0070
700.6691
713.6605
750.9024
790.0742
791.8850
826.8587
871.0481
901.7981
903.7125
903.9170
909.3133
911.2986
913.8565
914.7433
919.1817
954.1691
959.2863
960.1333
962.3927
964.6394
969.6116
980.8085
981.2507
995.4868
1009.3767
1017.5007
1023.7785
1047.7450
1049.7939
1056.1765
1091.7370
1100.4620
1108.8557
1111.6728
1118.0282
1122.0913
1129.2073
1147.3854
1158.1935
1168.1354
1171.9860
1172.6868
1175.9905
1191.3975
1195.1318
1197.6140
1225.3207
1249.1401
1250.6025
1256.8215
1265.5538
1268.5097
1272.4477
1288.6748
1296.9831
1300.7352
1305.9278
1307.3746
1313.5211
1328.0700
1330.4176
1344.1623
1366.9803
1367.2340
1368.5072
1370.8404
1380.0624
1380.5356
1384.5478
1386.4887
1389.2857
1390.4211
1399.8907
1404.3010
1411.0300
1417.8854
1430.2822
1433.0183
1434.3591
1434.9089
1437.2800
1438.0957
1441.5655
1441.6658
1444.0657
1446.9780
1447.3008
1449.3417
1450.7171
1452.1904
1453.7560
1455.1822
1456.2712
1459.9986
1460.7084
1461.7763
1464.0189
1465.5029
1467.7407
1518.8680
1916.4020
1973.7315
2196.9176
2695.8686
2836.1081
2903.8314
2916.9497
3002.7086
3004.0531
3007.0241
3010.8818
3012.4784
3014.1487
3016.6181
3017.1914
3018.1404
3021.0125
3021.6156
3022.2825
3024.8877
3034.9761
3035.0318
3042.6590
3048.1778
3064.0301
3067.2887
3076.3513
3089.7304
3092.7156
3092.8902
3094.1172
3096.0484
3096.3835
3098.2443
3100.7005
3100.8241
3104.2111
3105.7552
3108.7207
3113.0723
3114.0363
3116.8341
3118.5088
3120.1731
3125.6331
3128.5341
3137.8101
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9970
-5.6586
1.4948
5.9370
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-167.7138
-204.3548
-205.4885
-3.1233
-1.8352
-15.9346
Report data
This HTML file