GENERAL INFO

Title: 000149683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -591.799554171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4330 2.8149 -2.1627 4.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6647 -81.8657 -78.9531 11.6772 -6.9906 -3.1148

JOB |

Energies

Energy Value Units
SCF Done: -591.799537528 Eh
Zero-point correction 0.174410 Eh
Thermal correction to Energy 0.185456 Eh
Thermal correction to Enthalpy 0.186400 Eh
Thermal correction to Gibbs Free Energy 0.136687 Eh
Sum of electronic and zero-point Energies -591.625127 Eh
Sum of electronic and thermal Energies -591.614082 Eh
Sum of electronic and thermal Enthalpies -591.613137 Eh
Sum of electronic and thermal Free Energies -591.662851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5649 3.3707 -0.5607 4.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4002 -75.7617 -83.8782 -12.5766 2.8675 3.1770

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