GENERAL INFO

Title: 000179392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110122
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: -705.015001769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9971 -2.9658 -0.0011 4.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9926 -83.2048 -94.8859 11.0482 0.0063 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -705.015000873 Eh
Zero-point correction 0.186184 Eh
Thermal correction to Energy 0.197926 Eh
Thermal correction to Enthalpy 0.198870 Eh
Thermal correction to Gibbs Free Energy 0.147926 Eh
Sum of electronic and zero-point Energies -704.828817 Eh
Sum of electronic and thermal Energies -704.817075 Eh
Sum of electronic and thermal Enthalpies -704.816131 Eh
Sum of electronic and thermal Free Energies -704.867074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0207 2.9338 0.0011 4.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6115 -82.8386 -94.8860 -10.5949 -0.0060 -0.0051

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