GENERAL INFO

Title: 000041165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -743.067341052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6966 -4.7554 -0.0006 6.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0584 -92.0320 -102.0299 -15.1465 -0.0025 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -743.067283994 Eh
Zero-point correction 0.192354 Eh
Thermal correction to Energy 0.204683 Eh
Thermal correction to Enthalpy 0.205627 Eh
Thermal correction to Gibbs Free Energy 0.152327 Eh
Sum of electronic and zero-point Energies -742.874930 Eh
Sum of electronic and thermal Energies -742.862601 Eh
Sum of electronic and thermal Enthalpies -742.861657 Eh
Sum of electronic and thermal Free Energies -742.914957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8586 4.6248 0.0006 6.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5808 -90.5798 -102.0289 14.5900 0.0025 -0.0006

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