GENERAL INFO

Title: 000274070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170166
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: -955.211529889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8217 -2.9247 -2.3837 3.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4837 -131.0866 -130.5244 1.1877 0.2404 -3.0741

JOB |

Energies

Energy Value Units
SCF Done: -955.211597730 Eh
Zero-point correction 0.306836 Eh
Thermal correction to Energy 0.324945 Eh
Thermal correction to Enthalpy 0.325889 Eh
Thermal correction to Gibbs Free Energy 0.260742 Eh
Sum of electronic and zero-point Energies -954.904762 Eh
Sum of electronic and thermal Energies -954.886653 Eh
Sum of electronic and thermal Enthalpies -954.885709 Eh
Sum of electronic and thermal Free Energies -954.950856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4097 2.7529 2.3134 3.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5835 -130.2386 -130.3577 -3.9180 -0.7909 -2.9880

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