GENERAL INFO
Title:
000002755
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/66
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 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:
-706.008771210
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0041
4.5508
4.6773
7.1842
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.1404
-100.0711
-102.7273
13.6131
7.6062
0.1726
JOB
|
Energies
Energy
Value
Units
SCF Done:
-706.008684914
Eh
Zero-point correction
0.272833
Eh
Thermal correction to Energy
0.289827
Eh
Thermal correction to Enthalpy
0.290771
Eh
Thermal correction to Gibbs Free Energy
0.226126
Eh
Sum of electronic and zero-point Energies
-705.735852
Eh
Sum of electronic and thermal Energies
-705.718858
Eh
Sum of electronic and thermal Enthalpies
-705.717914
Eh
Sum of electronic and thermal Free Energies
-705.782559
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.7458
27.1608
44.3354
52.3818
102.9088
116.7886
129.1706
162.5795
199.3135
203.0043
219.4960
242.4432
287.8005
320.5387
349.1458
375.3277
389.3688
397.1312
403.0169
429.4941
462.2820
469.2279
476.0386
506.3555
529.7526
572.4016
585.4304
624.1300
657.5360
713.8995
752.4255
786.3095
795.9790
816.1405
821.3043
864.5308
917.6460
928.7903
937.3487
950.6824
956.4476
958.9093
1020.9825
1027.1210
1050.7841
1078.3700
1124.0174
1128.7933
1149.7171
1164.1081
1178.8231
1221.0699
1223.4274
1259.0645
1277.6917
1294.7891
1307.0128
1327.6167
1330.9230
1348.8968
1380.8910
1393.3544
1394.6340
1400.5109
1420.6319
1443.2173
1453.0559
1465.2579
1473.5482
1478.7820
1487.4198
1511.4159
1573.6174
1627.2803
1646.3945
2154.9947
2896.3777
2899.4980
2948.7444
2975.8174
2983.6162
3064.8067
3068.2188
3081.4697
3085.8708
3092.0215
3112.4376
3139.2784
3172.7142
3201.1237
3436.1649
3545.6261
3691.0010
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0716
-5.6482
-3.2055
7.1841
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.6590
-99.8139
-102.4155
-16.4153
-4.5444
-0.1835
Report data
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