GENERAL INFO

Title: 000068461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -593.099782485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8551 3.3022 -0.0040 3.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2983 -69.3756 -87.1996 10.9645 -0.0080 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -593.099745532 Eh
Zero-point correction 0.198356 Eh
Thermal correction to Energy 0.209424 Eh
Thermal correction to Enthalpy 0.210368 Eh
Thermal correction to Gibbs Free Energy 0.160785 Eh
Sum of electronic and zero-point Energies -592.901390 Eh
Sum of electronic and thermal Energies -592.890321 Eh
Sum of electronic and thermal Enthalpies -592.889377 Eh
Sum of electronic and thermal Free Energies -592.938960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6878 -3.3908 0.0041 3.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7622 -70.7271 -87.1985 -11.1478 0.0096 -0.0020

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