GENERAL INFO

Title: 000125182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76924
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: -645.907622116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5438 -2.8231 3.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3246 -88.0433 -90.9947 -0.0004 -0.0001 -6.2892

JOB |

Energies

Energy Value Units
SCF Done: -645.907619833 Eh
Zero-point correction 0.170101 Eh
Thermal correction to Energy 0.180461 Eh
Thermal correction to Enthalpy 0.181405 Eh
Thermal correction to Gibbs Free Energy 0.133832 Eh
Sum of electronic and zero-point Energies -645.737519 Eh
Sum of electronic and thermal Energies -645.727159 Eh
Sum of electronic and thermal Enthalpies -645.726215 Eh
Sum of electronic and thermal Free Energies -645.773788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.5928 -2.7783 3.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3247 -87.9297 -91.0681 -0.0001 0.0000 -6.2452

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