GENERAL INFO

Title: 000254873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9NO2
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: -705.073579966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2954 -3.7654 -0.1622 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2653 -88.7179 -97.2894 -3.5358 -0.2266 0.2038

JOB |

Energies

Energy Value Units
SCF Done: -705.073588029 Eh
Zero-point correction 0.186902 Eh
Thermal correction to Energy 0.198514 Eh
Thermal correction to Enthalpy 0.199458 Eh
Thermal correction to Gibbs Free Energy 0.149537 Eh
Sum of electronic and zero-point Energies -704.886686 Eh
Sum of electronic and thermal Energies -704.875074 Eh
Sum of electronic and thermal Enthalpies -704.874130 Eh
Sum of electronic and thermal Free Energies -704.924051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 -3.7719 0.0032 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2135 -88.4627 -97.2914 -3.5939 0.0014 0.0122

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