GENERAL INFO

Title: 000013462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -819.188807524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3148 -0.4314 0.0003 6.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7343 -90.7030 -113.0327 -3.5936 0.0023 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -819.188816071 Eh
Zero-point correction 0.204529 Eh
Thermal correction to Energy 0.217764 Eh
Thermal correction to Enthalpy 0.218708 Eh
Thermal correction to Gibbs Free Energy 0.164060 Eh
Sum of electronic and zero-point Energies -818.984287 Eh
Sum of electronic and thermal Energies -818.971052 Eh
Sum of electronic and thermal Enthalpies -818.970108 Eh
Sum of electronic and thermal Free Energies -819.024756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3193 0.3588 0.0003 6.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8183 -90.6156 -113.0329 -3.1196 -0.0013 0.0000

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