GENERAL INFO
Title:
000063740
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/40440
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 17 N 3 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:
-782.160418256
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.5902
-7.8958
-1.1328
8.7473
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-88.9663
-112.8906
-109.3368
-6.0762
-4.0216
-3.3561
JOB
|
Energies
Energy
Value
Units
SCF Done:
-782.160378213
Eh
Zero-point correction
0.290409
Eh
Thermal correction to Energy
0.304718
Eh
Thermal correction to Enthalpy
0.305662
Eh
Thermal correction to Gibbs Free Energy
0.249460
Eh
Sum of electronic and zero-point Energies
-781.869969
Eh
Sum of electronic and thermal Energies
-781.855660
Eh
Sum of electronic and thermal Enthalpies
-781.854716
Eh
Sum of electronic and thermal Free Energies
-781.910918
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-10.3891
38.7790
80.3291
104.2044
127.2443
164.8010
181.0748
225.8989
242.4135
269.0188
282.6898
300.3180
332.4657
360.2891
401.2929
423.8741
429.7934
490.0439
493.7259
513.7955
516.1554
546.6865
578.2967
619.0758
635.7266
675.0213
689.5229
727.4022
757.5165
765.1390
784.1688
807.8238
815.9319
855.8436
868.3467
869.5071
890.3540
909.7794
957.7904
962.2379
976.3610
997.2963
998.0047
1020.3994
1036.4592
1064.5721
1097.4776
1105.7610
1124.4681
1131.4594
1165.6259
1168.5950
1187.0757
1200.6575
1224.6054
1244.4263
1259.5928
1271.1689
1280.3176
1289.5380
1305.5959
1338.7015
1344.5643
1349.1084
1356.4764
1365.4950
1378.2275
1384.6196
1406.6142
1418.9075
1443.7601
1453.0011
1460.9824
1464.2588
1467.2023
1483.2415
1483.6676
1488.4302
1554.3973
1590.9108
1609.0770
1625.1086
2912.8726
2960.1712
2970.0536
2971.6861
2987.6032
2988.1947
2998.7400
3023.5912
3030.3843
3042.5728
3053.9693
3088.8793
3118.0999
3139.3854
3153.2138
3169.3313
3555.5467
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.7707
-7.8860
-0.3104
8.7466
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.5544
-113.6472
-108.2621
8.5350
-2.8576
1.7547
Report data
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