GENERAL INFO

Title: 000159141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -629.944228502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7494 -0.4734 -0.0001 1.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2631 -74.3829 -92.1802 16.6247 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -629.944224691 Eh
Zero-point correction 0.182760 Eh
Thermal correction to Energy 0.193499 Eh
Thermal correction to Enthalpy 0.194443 Eh
Thermal correction to Gibbs Free Energy 0.146421 Eh
Sum of electronic and zero-point Energies -629.761465 Eh
Sum of electronic and thermal Energies -629.750726 Eh
Sum of electronic and thermal Enthalpies -629.749782 Eh
Sum of electronic and thermal Free Energies -629.797804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7453 -0.4882 0.0001 1.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2080 -74.6724 -92.1802 -16.7250 -0.0002 -0.0004

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