GENERAL INFO

Title: 000068085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -666.995090540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6918 -4.5679 -0.4094 4.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9500 -83.2685 -90.2856 8.9699 1.4920 1.1039

JOB |

Energies

Energy Value Units
SCF Done: -666.995067896 Eh
Zero-point correction 0.180486 Eh
Thermal correction to Energy 0.191881 Eh
Thermal correction to Enthalpy 0.192825 Eh
Thermal correction to Gibbs Free Energy 0.143223 Eh
Sum of electronic and zero-point Energies -666.814582 Eh
Sum of electronic and thermal Energies -666.803187 Eh
Sum of electronic and thermal Enthalpies -666.802243 Eh
Sum of electronic and thermal Free Energies -666.851845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1188 4.4053 0.0123 4.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3956 -85.4137 -90.4400 7.1770 -0.0036 0.0682

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