GENERAL INFO
Title:
000107181
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85470
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 17 H 25 N 1 O 1
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:
-791.699509606
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.0491
-1.8083
0.8938
2.0177
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-111.8431
-110.1267
-116.0109
5.5559
-0.8380
-2.0287
JOB
|
Energies
Energy
Value
Units
SCF Done:
-791.699422189
Eh
Zero-point correction
0.383498
Eh
Thermal correction to Energy
0.402132
Eh
Thermal correction to Enthalpy
0.403076
Eh
Thermal correction to Gibbs Free Energy
0.338525
Eh
Sum of electronic and zero-point Energies
-791.315924
Eh
Sum of electronic and thermal Energies
-791.297291
Eh
Sum of electronic and thermal Enthalpies
-791.296346
Eh
Sum of electronic and thermal Free Energies
-791.360897
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.7523
50.8420
83.3691
97.4750
109.7643
126.3633
161.2658
185.2633
207.9115
216.3401
228.0237
238.1129
260.4238
279.5389
287.6272
306.8606
312.9085
331.1566
332.0615
351.9293
369.6506
394.1896
420.2882
433.3314
465.1851
476.0670
508.9811
520.5173
583.9114
612.1351
645.7437
676.2672
691.9030
696.0546
732.2436
735.2003
781.2288
786.0618
794.3187
864.3746
867.3247
879.0698
888.8889
905.8139
922.9268
939.2825
944.9630
972.3806
1006.4384
1026.0394
1041.5657
1043.7525
1057.9761
1065.9362
1073.6294
1097.9433
1107.0465
1116.9911
1119.7279
1138.8665
1142.2160
1150.0147
1156.4096
1185.6675
1195.5848
1204.6126
1214.0648
1225.9002
1236.5795
1249.4904
1262.2030
1277.0702
1280.8600
1290.8165
1296.6610
1314.0083
1331.9948
1334.3016
1349.3975
1354.2406
1361.2742
1375.5761
1379.7701
1384.1989
1385.8216
1430.6904
1435.9535
1448.8540
1452.2093
1463.8003
1467.1360
1473.7447
1475.3958
1480.8262
1483.7495
1489.5722
1490.8951
1498.0164
1501.0768
1586.0575
1627.9174
2851.7895
2871.4184
2952.7006
2968.7270
2971.2007
2973.9435
2979.5186
2982.4834
2985.0568
2986.9839
3003.4905
3005.2011
3006.6122
3010.4256
3034.2855
3045.7683
3064.0072
3064.7908
3067.3345
3069.8271
3092.8419
3105.9522
3129.8840
3163.4275
3583.8372
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2547
-1.7828
-0.9113
2.0183
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-113.6022
-108.2051
-115.9461
-5.0208
-0.6238
2.3465
Report data
This HTML file