GENERAL INFO
Title:
000056707
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36321
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 26 N 2 O 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-922.137275245
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5266
1.4920
-0.9216
1.8310
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.7865
-123.9949
-127.0419
4.0509
-3.4313
0.4259
JOB
|
Energies
Energy
Value
Units
SCF Done:
-922.137327531
Eh
Zero-point correction
0.403162
Eh
Thermal correction to Energy
0.424913
Eh
Thermal correction to Enthalpy
0.425858
Eh
Thermal correction to Gibbs Free Energy
0.349967
Eh
Sum of electronic and zero-point Energies
-921.734165
Eh
Sum of electronic and thermal Energies
-921.712414
Eh
Sum of electronic and thermal Enthalpies
-921.711470
Eh
Sum of electronic and thermal Free Energies
-921.787361
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.8997
26.1392
34.0439
37.2868
52.7357
67.5947
77.3644
88.7913
111.0179
123.5047
145.7798
187.6121
190.9437
225.9942
229.7925
238.3255
244.3941
260.3318
286.9070
309.3799
345.5362
359.7950
377.9505
399.8189
408.0652
432.7415
446.0617
449.9834
475.3836
502.1027
555.1201
604.0262
617.0615
652.9430
695.0021
701.1371
749.1296
764.7569
775.1335
800.0683
803.3765
831.3921
837.1412
851.4776
851.7306
873.5875
891.0359
909.0498
932.8022
957.4208
959.1144
965.8418
983.7226
987.2432
990.4596
998.1136
1027.7664
1034.7404
1048.2204
1057.4557
1078.3652
1098.0995
1104.2756
1112.7346
1119.8936
1131.9553
1137.4515
1144.2783
1150.8905
1160.3219
1170.9174
1183.4527
1213.1438
1241.8282
1246.0083
1257.0894
1264.0274
1266.7190
1281.2256
1294.3053
1315.1421
1319.7581
1327.1329
1336.5473
1339.8322
1348.1604
1352.2059
1363.4559
1368.5443
1376.3772
1383.7316
1395.6078
1401.4512
1441.5828
1450.4583
1458.2423
1460.8237
1461.4162
1464.3732
1466.2902
1473.8561
1476.1780
1482.1370
1482.6399
1489.0986
1490.4136
1590.7908
1603.7262
1621.3407
2812.8673
2827.6641
2858.5773
2966.0350
2983.9669
2984.6659
2990.6868
2994.6630
3007.5308
3021.3628
3028.9632
3029.9580
3035.3711
3044.5715
3053.8524
3065.0794
3066.6899
3088.6932
3091.1009
3106.4864
3108.5208
3125.2758
3133.4456
3146.3328
3161.4780
3175.3073
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4204
1.5200
-0.9304
1.8311
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-112.2669
-124.2799
-127.0481
2.8670
-3.6654
0.6413
Report data
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