GENERAL INFO
Title:
000055805
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36897
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 15 N 1 O 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:
-594.454659998
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7903
0.5381
-0.1440
0.9669
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.7699
-69.9521
-78.1813
1.4253
-5.1078
-1.8377
JOB
|
Energies
Energy
Value
Units
SCF Done:
-594.454644644
Eh
Zero-point correction
0.232202
Eh
Thermal correction to Energy
0.246185
Eh
Thermal correction to Enthalpy
0.247129
Eh
Thermal correction to Gibbs Free Energy
0.190482
Eh
Sum of electronic and zero-point Energies
-594.222442
Eh
Sum of electronic and thermal Energies
-594.208460
Eh
Sum of electronic and thermal Enthalpies
-594.207516
Eh
Sum of electronic and thermal Free Energies
-594.264163
Eh
IR spectrum
Selected frequency:
.... select ....
Base
27.2326
37.3530
45.6134
88.1599
171.0703
183.7241
216.0514
222.7204
231.7253
253.3260
279.7218
311.5005
358.5784
370.7517
393.1769
402.5190
422.3500
463.4184
504.0323
523.4302
604.3070
623.1221
699.1692
746.0548
790.9707
825.2430
854.8508
880.4722
890.1562
952.2508
971.8304
984.5293
997.1387
1018.4837
1038.1765
1050.0463
1076.4031
1090.8192
1130.8703
1133.5267
1153.5636
1159.0127
1171.7459
1236.3159
1239.8278
1272.2571
1280.8743
1313.3232
1315.8306
1335.5625
1363.0455
1396.9656
1419.4454
1432.8775
1439.9871
1459.1635
1461.1482
1472.0720
1475.7495
1485.9493
1488.4748
1609.6008
1612.8991
2838.0254
2850.8621
2888.1499
2960.4543
3013.5317
3017.1038
3044.7240
3071.0383
3081.2249
3118.6086
3121.3422
3145.6288
3174.1830
3558.9996
3580.5742
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8121
0.5187
0.0811
0.9670
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-83.5495
-70.0722
-78.4430
3.7583
-4.2101
1.7888
Report data
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