GENERAL INFO

Title: 000114834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 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: -665.794687810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0587 1.0583 0.0000 6.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3658 -80.7946 -88.5710 -11.2897 0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -665.794687124 Eh
Zero-point correction 0.157272 Eh
Thermal correction to Energy 0.167873 Eh
Thermal correction to Enthalpy 0.168817 Eh
Thermal correction to Gibbs Free Energy 0.120795 Eh
Sum of electronic and zero-point Energies -665.637415 Eh
Sum of electronic and thermal Energies -665.626814 Eh
Sum of electronic and thermal Enthalpies -665.625870 Eh
Sum of electronic and thermal Free Energies -665.673892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0649 1.0222 0.0000 6.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2939 -80.6294 -88.5709 11.1168 0.0002 0.0002

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