GENERAL INFO

Title: 000282842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177634
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: -668.229182619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1899 0.4219 -0.0001 0.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3296 -91.4415 -89.6106 7.9310 0.0016 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -668.229184215 Eh
Zero-point correction 0.201828 Eh
Thermal correction to Energy 0.214779 Eh
Thermal correction to Enthalpy 0.215723 Eh
Thermal correction to Gibbs Free Energy 0.161220 Eh
Sum of electronic and zero-point Energies -668.027356 Eh
Sum of electronic and thermal Energies -668.014405 Eh
Sum of electronic and thermal Enthalpies -668.013461 Eh
Sum of electronic and thermal Free Energies -668.067965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1957 0.4193 0.0001 0.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0432 -91.6450 -89.6105 -7.5819 0.0016 -0.0006

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