GENERAL INFO

Title: 000154918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97316
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: -665.740546762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0215 1.0602 -0.0002 6.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7542 -73.7815 -88.8329 -1.6262 0.0011 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -665.740553934 Eh
Zero-point correction 0.158060 Eh
Thermal correction to Energy 0.168554 Eh
Thermal correction to Enthalpy 0.169498 Eh
Thermal correction to Gibbs Free Energy 0.121419 Eh
Sum of electronic and zero-point Energies -665.582494 Eh
Sum of electronic and thermal Energies -665.572000 Eh
Sum of electronic and thermal Enthalpies -665.571056 Eh
Sum of electronic and thermal Free Energies -665.619135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0072 -1.1382 0.0002 6.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7114 -73.8394 -88.8330 1.8107 -0.0011 -0.0008

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