GENERAL INFO

Title: 000277497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O
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: -955.112441826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1471 -4.8774 0.5132 6.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1088 -134.3578 -126.0570 15.6857 -5.4416 -4.0149

JOB |

Energies

Energy Value Units
SCF Done: -955.112478825 Eh
Zero-point correction 0.303779 Eh
Thermal correction to Energy 0.322864 Eh
Thermal correction to Enthalpy 0.323808 Eh
Thermal correction to Gibbs Free Energy 0.254691 Eh
Sum of electronic and zero-point Energies -954.808700 Eh
Sum of electronic and thermal Energies -954.789615 Eh
Sum of electronic and thermal Enthalpies -954.788671 Eh
Sum of electronic and thermal Free Energies -954.857788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7917 5.1820 -0.1161 6.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6670 -135.4873 -127.2259 -15.5124 3.9624 -4.0529

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