GENERAL INFO

Title: 000010379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7642
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: -666.974982471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2825 -0.6297 -1.9872 6.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3206 -86.2903 -84.1901 -6.1113 3.7772 1.6628

JOB |

Energies

Energy Value Units
SCF Done: -666.975012495 Eh
Zero-point correction 0.177872 Eh
Thermal correction to Energy 0.190056 Eh
Thermal correction to Enthalpy 0.191001 Eh
Thermal correction to Gibbs Free Energy 0.138729 Eh
Sum of electronic and zero-point Energies -666.797140 Eh
Sum of electronic and thermal Energies -666.784956 Eh
Sum of electronic and thermal Enthalpies -666.784012 Eh
Sum of electronic and thermal Free Energies -666.836283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4264 1.3761 -0.7919 6.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8359 -83.5962 -87.5060 -1.7424 -7.1291 -1.3099

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