GENERAL INFO

Title: 000013447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 3
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: -742.071203346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0830 5.6797 -0.0009 6.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5095 -89.2126 -86.9188 20.2157 0.0028 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -742.071200401 Eh
Zero-point correction 0.182303 Eh
Thermal correction to Energy 0.193743 Eh
Thermal correction to Enthalpy 0.194687 Eh
Thermal correction to Gibbs Free Energy 0.144241 Eh
Sum of electronic and zero-point Energies -741.888897 Eh
Sum of electronic and thermal Energies -741.877458 Eh
Sum of electronic and thermal Enthalpies -741.876514 Eh
Sum of electronic and thermal Free Energies -741.926960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0189 5.7253 -0.0052 6.9950

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2893 -89.5341 -86.9187 -19.7239 0.0250 0.0088

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