GENERAL INFO

Title: 000188875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117472
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: -629.920998798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3468 -3.8507 -0.0001 11.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1412 -80.4352 -92.2518 -14.6448 -0.0020 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -629.921019245 Eh
Zero-point correction 0.183292 Eh
Thermal correction to Energy 0.194058 Eh
Thermal correction to Enthalpy 0.195002 Eh
Thermal correction to Gibbs Free Energy 0.146677 Eh
Sum of electronic and zero-point Energies -629.737727 Eh
Sum of electronic and thermal Energies -629.726962 Eh
Sum of electronic and thermal Enthalpies -629.726017 Eh
Sum of electronic and thermal Free Energies -629.774342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4437 3.5524 0.0001 11.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2726 -79.5828 -92.2526 14.5529 0.0001 0.0003

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