GENERAL INFO

Title: 000068249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40561
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: -645.948337573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6442 -7.0642 -0.0004 8.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6144 -84.0538 -90.5206 10.4026 -0.0014 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -645.948332533 Eh
Zero-point correction 0.170590 Eh
Thermal correction to Energy 0.181271 Eh
Thermal correction to Enthalpy 0.182215 Eh
Thermal correction to Gibbs Free Energy 0.133995 Eh
Sum of electronic and zero-point Energies -645.777743 Eh
Sum of electronic and thermal Energies -645.767061 Eh
Sum of electronic and thermal Enthalpies -645.766117 Eh
Sum of electronic and thermal Free Energies -645.814338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6965 -7.0296 0.0004 8.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7001 -84.0222 -90.5206 -10.4607 -0.0008 -0.0007

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