GENERAL INFO

Title: 000072826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 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: -645.910897671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3585 -5.7766 -0.0001 5.7877

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2416 -90.7311 -90.4158 -4.6048 0.0004 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -645.910909046 Eh
Zero-point correction 0.170783 Eh
Thermal correction to Energy 0.181104 Eh
Thermal correction to Enthalpy 0.182048 Eh
Thermal correction to Gibbs Free Energy 0.134740 Eh
Sum of electronic and zero-point Energies -645.740126 Eh
Sum of electronic and thermal Energies -645.729805 Eh
Sum of electronic and thermal Enthalpies -645.728861 Eh
Sum of electronic and thermal Free Energies -645.776169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4795 -5.7679 0.0001 5.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4255 -90.3798 -90.4160 4.9726 0.0004 -0.0009

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