GENERAL INFO

Title: 000186133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110652
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: -593.068287384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6347 -1.2448 -0.0447 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6174 -70.3294 -87.9501 -5.8122 -2.1445 -2.2064

JOB |

Energies

Energy Value Units
SCF Done: -593.068314252 Eh
Zero-point correction 0.198503 Eh
Thermal correction to Energy 0.210035 Eh
Thermal correction to Enthalpy 0.210979 Eh
Thermal correction to Gibbs Free Energy 0.160510 Eh
Sum of electronic and zero-point Energies -592.869812 Eh
Sum of electronic and thermal Energies -592.858279 Eh
Sum of electronic and thermal Enthalpies -592.857335 Eh
Sum of electronic and thermal Free Energies -592.907804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6422 1.2305 0.1121 2.0551

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6278 -70.2404 -88.1770 5.5825 2.3754 -1.1792

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