GENERAL INFO

Title: 000029159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 1
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: -590.676097383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4809 1.8094 0.0002 3.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7328 -84.0878 -83.1287 9.3968 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -590.676095091 Eh
Zero-point correction 0.154676 Eh
Thermal correction to Energy 0.164296 Eh
Thermal correction to Enthalpy 0.165240 Eh
Thermal correction to Gibbs Free Energy 0.119435 Eh
Sum of electronic and zero-point Energies -590.521419 Eh
Sum of electronic and thermal Energies -590.511799 Eh
Sum of electronic and thermal Enthalpies -590.510855 Eh
Sum of electronic and thermal Free Energies -590.556660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4982 -1.7855 -0.0002 3.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5811 -84.2163 -83.1287 -9.2828 0.0012 -0.0002

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