GENERAL INFO

Title: 000077489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 N 1 O 1
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: -590.679776253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0912 -1.6450 -0.0005 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3303 -87.1622 -83.2032 -2.7252 -0.0006 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -590.679777029 Eh
Zero-point correction 0.154786 Eh
Thermal correction to Energy 0.164375 Eh
Thermal correction to Enthalpy 0.165319 Eh
Thermal correction to Gibbs Free Energy 0.119601 Eh
Sum of electronic and zero-point Energies -590.524991 Eh
Sum of electronic and thermal Energies -590.515402 Eh
Sum of electronic and thermal Enthalpies -590.514458 Eh
Sum of electronic and thermal Free Energies -590.560176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0890 -1.6451 0.0005 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3234 -87.1228 -83.2032 2.6862 -0.0005 -0.0010

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