GENERAL INFO

Title: 000079619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -514.550859425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1486 4.2389 0.0002 5.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4374 -63.4921 -72.1012 -12.7225 -0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -514.550857277 Eh
Zero-point correction 0.141321 Eh
Thermal correction to Energy 0.150274 Eh
Thermal correction to Enthalpy 0.151218 Eh
Thermal correction to Gibbs Free Energy 0.106854 Eh
Sum of electronic and zero-point Energies -514.409536 Eh
Sum of electronic and thermal Energies -514.400583 Eh
Sum of electronic and thermal Enthalpies -514.399639 Eh
Sum of electronic and thermal Free Energies -514.444003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1634 4.2244 0.0002 5.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1981 -63.3846 -72.1012 -12.5292 -0.0011 -0.0002

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