GENERAL INFO

Title: 000093551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65071
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: -591.899381680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3468 0.0767 0.0000 0.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6159 -65.4904 -88.0632 -9.2744 -0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -591.899382562 Eh
Zero-point correction 0.177340 Eh
Thermal correction to Energy 0.187594 Eh
Thermal correction to Enthalpy 0.188538 Eh
Thermal correction to Gibbs Free Energy 0.141922 Eh
Sum of electronic and zero-point Energies -591.722042 Eh
Sum of electronic and thermal Energies -591.711789 Eh
Sum of electronic and thermal Enthalpies -591.710845 Eh
Sum of electronic and thermal Free Energies -591.757460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3467 -0.0773 0.0000 0.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6270 -65.5234 -88.0633 9.2914 0.0004 0.0006

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