GENERAL INFO

Title: 000021540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -591.859603304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7425 1.6339 0.3557 1.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4400 -83.0757 -85.6712 -3.2507 10.6570 3.6459

JOB |

Energies

Energy Value Units
SCF Done: -591.859626382 Eh
Zero-point correction 0.175889 Eh
Thermal correction to Energy 0.186739 Eh
Thermal correction to Enthalpy 0.187683 Eh
Thermal correction to Gibbs Free Energy 0.138214 Eh
Sum of electronic and zero-point Energies -591.683738 Eh
Sum of electronic and thermal Energies -591.672887 Eh
Sum of electronic and thermal Enthalpies -591.671943 Eh
Sum of electronic and thermal Free Energies -591.721412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7434 -1.1802 1.1838 1.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8833 -87.7842 -82.8915 -6.6141 -6.2891 -3.5031

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