GENERAL INFO
Title:
000076238
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/47432
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 13 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:
-555.213770780
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.2453
-1.1172
-1.1109
2.7429
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-54.4294
-59.6781
-76.6357
4.9958
-7.1517
-1.9986
JOB
|
Energies
Energy
Value
Units
SCF Done:
-555.213797179
Eh
Zero-point correction
0.206582
Eh
Thermal correction to Energy
0.218942
Eh
Thermal correction to Enthalpy
0.219886
Eh
Thermal correction to Gibbs Free Energy
0.167620
Eh
Sum of electronic and zero-point Energies
-555.007215
Eh
Sum of electronic and thermal Energies
-554.994856
Eh
Sum of electronic and thermal Enthalpies
-554.993911
Eh
Sum of electronic and thermal Free Energies
-555.046177
Eh
IR spectrum
Selected frequency:
.... select ....
Base
44.0753
69.0456
89.0555
106.1583
149.8940
180.0198
229.9638
241.6135
262.2683
290.6077
306.9131
353.2264
439.0363
450.9888
509.0782
560.0259
562.6096
593.5580
631.9693
721.3868
731.9213
747.8290
808.2303
819.1766
870.2343
888.2967
921.7870
946.2128
994.1831
1037.1044
1045.1003
1064.5914
1094.7112
1116.5027
1135.5387
1152.4915
1169.4412
1192.6811
1197.4429
1216.9190
1263.4326
1276.5194
1321.5177
1363.8189
1398.9341
1409.2248
1432.3233
1450.6348
1460.0492
1465.4052
1469.2027
1470.6727
1479.7005
1525.7692
1592.7822
1620.6367
2923.2594
2954.4025
2957.0296
3006.2235
3017.0688
3042.6015
3119.3210
3126.5841
3141.6225
3153.2129
3168.1657
3540.9774
3585.9701
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1663
1.3007
1.0684
2.7434
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-53.3092
-61.0580
-77.3768
-5.2114
5.0251
0.8721
Report data
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