GENERAL INFO

Title: 000155407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96079
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: -665.744713389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9451 -0.2680 -0.0012 6.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7578 -71.5917 -88.6926 -0.9633 0.0035 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -665.744710086 Eh
Zero-point correction 0.158423 Eh
Thermal correction to Energy 0.168907 Eh
Thermal correction to Enthalpy 0.169851 Eh
Thermal correction to Gibbs Free Energy 0.121896 Eh
Sum of electronic and zero-point Energies -665.586288 Eh
Sum of electronic and thermal Energies -665.575803 Eh
Sum of electronic and thermal Enthalpies -665.574859 Eh
Sum of electronic and thermal Free Energies -665.622814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9489 -0.1405 0.0012 6.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6014 -71.6346 -88.6925 1.4356 0.0035 -0.0017

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