GENERAL INFO

Title: 000088652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56331
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: -591.885539591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7690 1.0392 0.0000 1.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5242 -73.2204 -84.9354 -7.1102 0.0018 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -591.885558610 Eh
Zero-point correction 0.176429 Eh
Thermal correction to Energy 0.186868 Eh
Thermal correction to Enthalpy 0.187812 Eh
Thermal correction to Gibbs Free Energy 0.140383 Eh
Sum of electronic and zero-point Energies -591.709130 Eh
Sum of electronic and thermal Energies -591.698691 Eh
Sum of electronic and thermal Enthalpies -591.697747 Eh
Sum of electronic and thermal Free Energies -591.745176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7289 -1.0677 0.0000 1.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8951 -73.8604 -84.9355 6.8779 -0.0020 -0.0007

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