GENERAL INFO
Title:
000111183
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88614
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 25 H 27 N 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1076.72290273
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.6346
0.6844
0.9651
2.8881
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-47.4147
-150.6081
-123.7608
-16.4102
-2.4316
6.4266
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1076.72289236
Eh
Zero-point correction
0.454096
Eh
Thermal correction to Energy
0.479193
Eh
Thermal correction to Enthalpy
0.480137
Eh
Thermal correction to Gibbs Free Energy
0.398532
Eh
Sum of electronic and zero-point Energies
-1076.268796
Eh
Sum of electronic and thermal Energies
-1076.243700
Eh
Sum of electronic and thermal Enthalpies
-1076.242755
Eh
Sum of electronic and thermal Free Energies
-1076.324360
Eh
IR spectrum
Selected frequency:
.... select ....
Base
23.7018
28.4970
33.7899
61.7696
62.4203
74.9281
76.9068
84.9887
97.5967
100.6746
116.8935
155.0723
177.3602
183.6548
197.3684
208.9510
217.5772
218.2539
232.5675
266.1008
303.0068
305.2127
320.7971
352.6197
366.5914
384.3210
407.0015
412.0130
420.0014
442.1284
459.3149
483.1468
495.6941
509.7707
521.5851
526.7346
533.3485
554.6588
563.8782
571.0617
591.5537
648.3559
659.9044
683.6865
701.7636
706.6801
710.2067
738.0495
750.9631
770.1006
773.7362
790.2149
800.6199
803.2123
811.5106
822.0543
836.0944
839.2303
889.2030
901.8189
905.9969
912.9879
929.8402
944.7976
954.6319
961.5483
964.7283
973.2364
991.3336
1003.9051
1008.5302
1027.2409
1050.6624
1051.3687
1055.3410
1076.5211
1086.6415
1088.3867
1124.2553
1138.7473
1173.3572
1178.5716
1179.6087
1188.0159
1202.0802
1220.5425
1229.7297
1235.7841
1238.0045
1259.7093
1269.1814
1277.4788
1290.7381
1298.3288
1334.1885
1340.9182
1348.9182
1353.5682
1373.3650
1383.2198
1389.4626
1395.8632
1399.8544
1402.0748
1405.1537
1406.5394
1411.1326
1437.6308
1460.9078
1467.4140
1468.4729
1468.9069
1470.1573
1470.9666
1474.9802
1478.3036
1484.2473
1484.4990
1492.4888
1504.6914
1509.2433
1534.3716
1544.5852
1550.0788
1567.1379
1606.0836
1625.8602
1628.1767
1630.7876
2984.4379
2985.9246
2997.1626
2999.9835
3031.3491
3060.5249
3063.2241
3064.7638
3080.3188
3088.9018
3095.5491
3097.5593
3099.7152
3100.7625
3108.0135
3114.7593
3134.0748
3134.2267
3139.8278
3140.9265
3148.8440
3162.4521
3163.0519
3181.0549
3182.2059
3189.1082
3199.3822
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.7700
-1.1613
-0.3132
3.0199
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-45.2944
-122.7715
-153.5565
-0.9958
-8.1875
-2.1104
Report data
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