GENERAL INFO

Title: 000154521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -988.664583819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8486 4.8792 -0.0001 7.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7840 -118.4592 -135.4504 -7.2889 0.0024 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -988.664572105 Eh
Zero-point correction 0.239030 Eh
Thermal correction to Energy 0.253814 Eh
Thermal correction to Enthalpy 0.254758 Eh
Thermal correction to Gibbs Free Energy 0.197404 Eh
Sum of electronic and zero-point Energies -988.425542 Eh
Sum of electronic and thermal Energies -988.410758 Eh
Sum of electronic and thermal Enthalpies -988.409814 Eh
Sum of electronic and thermal Free Energies -988.467168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8939 4.8244 -0.0001 7.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0432 -118.2118 -135.4499 -6.6419 0.0021 -0.0002

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