GENERAL INFO

Title: 000094670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -668.229991535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 0.3606 -0.0017 0.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5472 -89.4185 -89.6106 -13.9118 0.0062 -0.0087

JOB |

Energies

Energy Value Units
SCF Done: -668.229989154 Eh
Zero-point correction 0.201886 Eh
Thermal correction to Energy 0.214829 Eh
Thermal correction to Enthalpy 0.215773 Eh
Thermal correction to Gibbs Free Energy 0.161169 Eh
Sum of electronic and zero-point Energies -668.028103 Eh
Sum of electronic and thermal Energies -668.015160 Eh
Sum of electronic and thermal Enthalpies -668.014216 Eh
Sum of electronic and thermal Free Energies -668.068820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5643 0.3691 0.0020 0.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3550 -89.8214 -89.6105 13.6149 0.0034 0.0049

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