GENERAL INFO

Title: 000006038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -476.540440475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5952 0.7122 0.0001 4.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3893 -51.3826 -67.7783 -5.6640 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -476.540440802 Eh
Zero-point correction 0.137935 Eh
Thermal correction to Energy 0.145813 Eh
Thermal correction to Enthalpy 0.146758 Eh
Thermal correction to Gibbs Free Energy 0.105233 Eh
Sum of electronic and zero-point Energies -476.402506 Eh
Sum of electronic and thermal Energies -476.394627 Eh
Sum of electronic and thermal Enthalpies -476.393683 Eh
Sum of electronic and thermal Free Energies -476.435208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6051 0.6449 0.0001 4.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3051 -51.1966 -67.7785 -5.2185 -0.0001 -0.0002

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