GENERAL INFO
Title:
000110690
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/88910
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 17 N 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:
-635.665837194
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1378
-0.6540
-0.3100
1.3485
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.4569
-95.0205
-92.0093
-1.9812
1.0241
5.8424
JOB
|
Energies
Energy
Value
Units
SCF Done:
-635.665818447
Eh
Zero-point correction
0.278471
Eh
Thermal correction to Energy
0.293185
Eh
Thermal correction to Enthalpy
0.294129
Eh
Thermal correction to Gibbs Free Energy
0.233834
Eh
Sum of electronic and zero-point Energies
-635.387348
Eh
Sum of electronic and thermal Energies
-635.372634
Eh
Sum of electronic and thermal Enthalpies
-635.371690
Eh
Sum of electronic and thermal Free Energies
-635.431984
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.7802
22.2607
29.0880
58.6723
78.0866
150.3218
175.8177
205.5433
231.8206
251.4930
320.5963
337.3049
361.8508
400.1822
404.0421
454.2439
523.5459
537.0523
575.5289
587.3575
615.6985
618.1583
657.5790
705.0750
706.0623
739.4276
760.2005
777.6008
809.2534
813.2045
850.1206
853.9426
912.8117
916.9582
966.8933
972.9545
975.1576
988.5444
989.8209
992.3719
993.0411
999.1011
1024.5501
1025.8870
1034.8602
1068.4997
1082.0398
1101.7409
1125.6370
1170.9664
1171.2810
1184.9539
1186.8912
1191.4024
1192.5791
1217.4232
1265.3107
1283.3064
1296.3530
1327.6877
1332.1772
1340.5616
1354.4619
1382.6053
1385.9172
1440.7840
1441.0279
1467.9662
1477.9534
1483.5676
1486.1686
1591.2238
1593.2053
1608.3690
1614.6181
1637.8780
2967.2631
2978.1839
2985.8067
3030.8201
3056.4710
3105.5062
3111.7628
3113.1479
3113.4041
3128.8408
3129.9135
3140.2697
3141.4147
3160.5386
3160.6847
3426.7227
3553.2813
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.1584
-0.5921
-0.3538
1.3482
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.5236
-96.4840
-90.5084
-2.2105
0.7436
5.2037
Report data
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