GENERAL INFO

Title: 000264312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163138
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: -668.163192584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4726 2.4298 0.5348 4.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9481 -84.1997 -89.6349 21.3124 0.9188 -1.0996

JOB |

Energies

Energy Value Units
SCF Done: -668.163184271 Eh
Zero-point correction 0.202567 Eh
Thermal correction to Energy 0.214665 Eh
Thermal correction to Enthalpy 0.215609 Eh
Thermal correction to Gibbs Free Energy 0.164350 Eh
Sum of electronic and zero-point Energies -667.960617 Eh
Sum of electronic and thermal Energies -667.948519 Eh
Sum of electronic and thermal Enthalpies -667.947575 Eh
Sum of electronic and thermal Free Energies -667.998834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4160 2.5136 0.5117 4.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4263 -85.2394 -89.6137 21.3614 0.8957 -1.0233

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