GENERAL INFO

Title: 000228525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.229394080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4815 -0.9128 -0.7399 1.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8216 -87.3459 -92.5814 2.3710 -2.8253 4.2168

JOB |

Energies

Energy Value Units
SCF Done: -668.229398989 Eh
Zero-point correction 0.201845 Eh
Thermal correction to Energy 0.214676 Eh
Thermal correction to Enthalpy 0.215620 Eh
Thermal correction to Gibbs Free Energy 0.162171 Eh
Sum of electronic and zero-point Energies -668.027554 Eh
Sum of electronic and thermal Energies -668.014723 Eh
Sum of electronic and thermal Enthalpies -668.013779 Eh
Sum of electronic and thermal Free Energies -668.067228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5244 0.8531 -0.7245 1.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0552 -87.7800 -92.3387 2.7586 1.7923 -4.4857

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