GENERAL INFO

Title: 000094787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -705.015536182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6579 3.1457 0.0013 6.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5877 -81.7441 -94.8593 -8.2358 -0.0046 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -705.015533680 Eh
Zero-point correction 0.186176 Eh
Thermal correction to Energy 0.197951 Eh
Thermal correction to Enthalpy 0.198895 Eh
Thermal correction to Gibbs Free Energy 0.147722 Eh
Sum of electronic and zero-point Energies -704.829357 Eh
Sum of electronic and thermal Energies -704.817583 Eh
Sum of electronic and thermal Enthalpies -704.816639 Eh
Sum of electronic and thermal Free Energies -704.867812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6839 3.0985 0.0013 6.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9147 -81.5294 -94.8593 -7.7430 -0.0050 -0.0015

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