GENERAL INFO

Title: 000167034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 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: -759.095450471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7422 -3.7133 0.0002 7.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9557 -89.4895 -100.2287 -6.4960 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -759.095454330 Eh
Zero-point correction 0.179987 Eh
Thermal correction to Energy 0.192175 Eh
Thermal correction to Enthalpy 0.193119 Eh
Thermal correction to Gibbs Free Energy 0.140933 Eh
Sum of electronic and zero-point Energies -758.915468 Eh
Sum of electronic and thermal Energies -758.903279 Eh
Sum of electronic and thermal Enthalpies -758.902335 Eh
Sum of electronic and thermal Free Energies -758.954521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7683 3.6657 0.0002 7.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9442 -89.3488 -100.2288 -6.0278 -0.0006 -0.0005

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