GENERAL INFO

Title: 000206196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O2
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: -685.406292023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3252 -0.6542 0.2509 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8968 -81.6574 -91.8092 -20.7635 6.3575 -3.4587

JOB |

Energies

Energy Value Units
SCF Done: -685.406312094 Eh
Zero-point correction 0.212498 Eh
Thermal correction to Energy 0.226047 Eh
Thermal correction to Enthalpy 0.226991 Eh
Thermal correction to Gibbs Free Energy 0.169605 Eh
Sum of electronic and zero-point Energies -685.193814 Eh
Sum of electronic and thermal Energies -685.180265 Eh
Sum of electronic and thermal Enthalpies -685.179321 Eh
Sum of electronic and thermal Free Energies -685.236707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3184 0.7228 0.0068 2.4285

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6232 -80.9053 -92.8816 21.5536 -0.0016 0.0095

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