GENERAL INFO

Title: 000009922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 2
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: -666.951670435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0014 8.4501 1.8083 9.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6088 -102.4652 -88.2668 2.9195 -0.4680 -0.9498

JOB |

Energies

Energy Value Units
SCF Done: -666.951671597 Eh
Zero-point correction 0.178943 Eh
Thermal correction to Energy 0.190956 Eh
Thermal correction to Enthalpy 0.191900 Eh
Thermal correction to Gibbs Free Energy 0.140322 Eh
Sum of electronic and zero-point Energies -666.772728 Eh
Sum of electronic and thermal Energies -666.760716 Eh
Sum of electronic and thermal Enthalpies -666.759772 Eh
Sum of electronic and thermal Free Energies -666.811350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9456 6.8972 0.8716 9.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6970 -94.4584 -87.9056 12.9311 -2.7997 0.5058

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