GENERAL INFO
Title:
000118966
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89339
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:
-706.037940047
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6463
4.2388
0.4845
5.0205
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-81.8172
-92.6795
-98.6772
-0.3215
4.4280
-0.9919
JOB
|
Energies
Energy
Value
Units
SCF Done:
-706.037936954
Eh
Zero-point correction
0.277482
Eh
Thermal correction to Energy
0.292488
Eh
Thermal correction to Enthalpy
0.293432
Eh
Thermal correction to Gibbs Free Energy
0.233869
Eh
Sum of electronic and zero-point Energies
-705.760455
Eh
Sum of electronic and thermal Energies
-705.745449
Eh
Sum of electronic and thermal Enthalpies
-705.744505
Eh
Sum of electronic and thermal Free Energies
-705.804068
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.1063
26.6070
66.8710
78.1425
104.9517
167.9235
198.3579
206.0952
223.0072
257.4293
264.8949
291.3217
347.0131
379.6199
417.0263
430.9772
443.5327
449.8389
502.8177
517.9891
538.1441
563.1527
590.2608
634.8063
669.6014
695.8242
726.8010
757.7714
763.9575
820.8205
835.5055
848.7233
879.2505
882.5024
924.8823
948.7677
977.1840
984.3632
994.1636
1041.0034
1043.2825
1046.6139
1052.0777
1072.8969
1102.0574
1118.2269
1156.7312
1164.6149
1171.6104
1193.8049
1200.6676
1224.4074
1252.9023
1274.0812
1280.4602
1297.9874
1322.9405
1339.2807
1361.1257
1369.3736
1383.8765
1390.0349
1398.7379
1440.0891
1441.9427
1447.1339
1456.4413
1459.2697
1459.8141
1466.8442
1479.2635
1488.9034
1518.7371
1591.7502
1615.1013
1620.2307
2868.1895
2886.5071
2944.8596
2962.9910
2973.1855
3011.3899
3040.9419
3050.6780
3063.1247
3083.8909
3098.2383
3118.6900
3133.8672
3158.6720
3193.5987
3468.4618
3568.6953
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.6083
4.2333
0.6934
5.0204
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.6655
-93.0164
-98.7282
-1.2218
4.3593
-0.7537
Report data
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