GENERAL INFO
Title:
000065055
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38694
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:
-635.658411236
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2597
-0.8907
-0.1732
0.9439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.3330
-89.3793
-97.4958
-0.9352
3.1526
0.4689
JOB
|
Energies
Energy
Value
Units
SCF Done:
-635.658415252
Eh
Zero-point correction
0.278502
Eh
Thermal correction to Energy
0.293093
Eh
Thermal correction to Enthalpy
0.294038
Eh
Thermal correction to Gibbs Free Energy
0.233175
Eh
Sum of electronic and zero-point Energies
-635.379913
Eh
Sum of electronic and thermal Energies
-635.365322
Eh
Sum of electronic and thermal Enthalpies
-635.364378
Eh
Sum of electronic and thermal Free Energies
-635.425241
Eh
IR spectrum
Selected frequency:
.... select ....
Base
16.2425
22.5651
33.5954
41.7593
83.1263
109.2495
134.0330
204.8741
207.8733
268.0600
338.3604
344.5146
403.1263
403.5844
408.6522
477.2071
508.5667
576.5552
605.2289
616.4297
617.8015
682.7077
705.2391
707.1930
747.8297
759.5649
798.6968
810.3610
815.0838
853.6808
859.2001
914.4490
917.2712
969.1775
975.4006
981.5014
989.6252
990.1042
993.2314
996.3378
1004.3350
1024.7515
1026.1949
1034.2377
1069.2321
1079.3034
1100.0223
1141.1736
1160.9647
1169.6497
1171.7789
1180.3981
1186.9882
1211.5054
1216.9853
1231.8690
1271.9684
1280.6724
1310.0816
1326.5558
1336.0585
1373.0484
1382.3531
1390.5747
1439.3713
1439.6727
1452.4822
1474.0982
1478.8563
1484.3704
1485.5650
1496.7503
1593.0120
1593.6911
1614.5542
1615.1016
2859.0475
2866.3964
2969.5239
2980.2748
3003.2394
3052.4917
3112.7413
3113.1103
3116.0726
3123.0959
3130.9347
3136.7101
3142.5741
3150.4002
3161.2509
3162.3798
3431.9100
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2409
-0.9064
0.1064
0.9439
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.3092
-89.8576
-97.0441
0.0453
3.2971
-1.9080
Report data
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