GENERAL INFO

Title: 000024067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -836.485968660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2731 -1.4272 0.2674 1.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4043 -93.8260 -113.1049 5.1905 -1.1899 -1.8333

JOB |

Energies

Energy Value Units
SCF Done: -836.485977542 Eh
Zero-point correction 0.213927 Eh
Thermal correction to Energy 0.228535 Eh
Thermal correction to Enthalpy 0.229479 Eh
Thermal correction to Gibbs Free Energy 0.169877 Eh
Sum of electronic and zero-point Energies -836.272051 Eh
Sum of electronic and thermal Energies -836.257443 Eh
Sum of electronic and thermal Enthalpies -836.256499 Eh
Sum of electronic and thermal Free Energies -836.316100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2709 -1.4477 -0.1346 1.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5558 -93.4935 -113.2695 -5.3173 -0.6759 0.0823

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