GENERAL INFO
Title:
000002747
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/72
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 18 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-805.075031945
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2778
-0.6435
2.6660
2.7566
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.5115
-115.5480
-115.9578
1.5170
4.5957
-5.5844
JOB
|
Energies
Energy
Value
Units
SCF Done:
-805.074944878
Eh
Zero-point correction
0.312004
Eh
Thermal correction to Energy
0.329153
Eh
Thermal correction to Enthalpy
0.330097
Eh
Thermal correction to Gibbs Free Energy
0.264833
Eh
Sum of electronic and zero-point Energies
-804.762941
Eh
Sum of electronic and thermal Energies
-804.745792
Eh
Sum of electronic and thermal Enthalpies
-804.744848
Eh
Sum of electronic and thermal Free Energies
-804.810112
Eh
IR spectrum
Selected frequency:
.... select ....
Base
22.9491
28.9632
42.9598
55.1992
68.1210
70.6284
117.8782
134.1845
168.1691
225.6188
239.8323
255.5913
290.8522
326.4437
379.2736
394.7609
404.7253
407.0676
442.4942
447.6567
538.7077
547.1636
589.2705
614.9802
616.4143
639.4063
685.0556
699.8525
707.1159
712.0124
726.9703
764.1858
772.9997
825.2834
831.0257
839.6401
846.9633
856.2110
887.1129
914.2505
919.2199
925.1150
937.5919
969.5796
972.9702
979.5549
990.0079
991.4103
992.3497
995.7143
998.9155
1021.3888
1027.1967
1038.6162
1060.3166
1077.9164
1080.5360
1083.6210
1095.2550
1109.4395
1134.7918
1167.0321
1171.4966
1172.8541
1184.7728
1204.7708
1207.2777
1213.7484
1262.1307
1273.9003
1292.4245
1299.4349
1311.2589
1330.7871
1369.8375
1375.1811
1381.9678
1431.9665
1433.5641
1446.5158
1466.9930
1470.7109
1484.1468
1491.0031
1502.6172
1584.0965
1586.9560
1594.5816
1610.5727
1612.0982
2967.6932
2997.4617
3035.4988
3060.6999
3106.8944
3112.6441
3117.0018
3119.7919
3123.3018
3130.0520
3135.2495
3145.4990
3146.3259
3157.9224
3162.6181
3169.5778
3214.3450
3577.3048
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.5745
-0.2223
-2.6873
2.7570
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-105.6073
-117.2263
-113.2408
-3.0206
5.1733
4.8135
Report data
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