GENERAL INFO

Title: 000268225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10N2O2
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: -1026.64920601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8227 -0.0002 -0.0009 7.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6809 -154.5599 -120.4693 0.0000 -0.0067 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1026.64920601 Eh
Zero-point correction 0.236549 Eh
Thermal correction to Energy 0.254961 Eh
Thermal correction to Enthalpy 0.255905 Eh
Thermal correction to Gibbs Free Energy 0.188536 Eh
Sum of electronic and zero-point Energies -1026.412657 Eh
Sum of electronic and thermal Energies -1026.394245 Eh
Sum of electronic and thermal Enthalpies -1026.393301 Eh
Sum of electronic and thermal Free Energies -1026.460670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8227 0.0000 0.0009 7.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9623 -154.5599 -120.4693 0.0000 -0.0070 -0.0028

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