GENERAL INFO

Title: 000065590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38418
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: -629.917421924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4818 1.1179 0.0000 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3973 -72.4886 -92.2896 -2.2355 -0.0007 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -629.917420497 Eh
Zero-point correction 0.182532 Eh
Thermal correction to Energy 0.193353 Eh
Thermal correction to Enthalpy 0.194297 Eh
Thermal correction to Gibbs Free Energy 0.144936 Eh
Sum of electronic and zero-point Energies -629.734888 Eh
Sum of electronic and thermal Energies -629.724067 Eh
Sum of electronic and thermal Enthalpies -629.723123 Eh
Sum of electronic and thermal Free Energies -629.772484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4757 1.1367 0.0000 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3749 -72.4817 -92.2895 2.3004 -0.0010 -0.0016

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