GENERAL INFO

Title: 000070030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49430
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: -629.928802879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0768 0.9764 0.0000 0.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9431 -79.1702 -92.2941 0.7657 -0.0006 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -629.928802814 Eh
Zero-point correction 0.182493 Eh
Thermal correction to Energy 0.193268 Eh
Thermal correction to Enthalpy 0.194212 Eh
Thermal correction to Gibbs Free Energy 0.145098 Eh
Sum of electronic and zero-point Energies -629.746310 Eh
Sum of electronic and thermal Energies -629.735535 Eh
Sum of electronic and thermal Enthalpies -629.734590 Eh
Sum of electronic and thermal Free Energies -629.783704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0744 0.9766 0.0000 0.9794

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9399 -79.2317 -92.2941 0.7328 -0.0006 -0.0006

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