GENERAL INFO

Title: 000250228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2
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: -1030.36490913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0968 -0.9589 0.0689 1.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4812 -132.9017 -134.4042 -2.9899 7.9621 -1.6904

JOB |

Energies

Energy Value Units
SCF Done: -1030.36482112 Eh
Zero-point correction 0.309787 Eh
Thermal correction to Energy 0.329528 Eh
Thermal correction to Enthalpy 0.330472 Eh
Thermal correction to Gibbs Free Energy 0.261208 Eh
Sum of electronic and zero-point Energies -1030.055034 Eh
Sum of electronic and thermal Energies -1030.035293 Eh
Sum of electronic and thermal Enthalpies -1030.034349 Eh
Sum of electronic and thermal Free Energies -1030.103614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2075 0.8155 0.0597 1.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1884 -133.1857 -135.2779 0.8164 -6.7756 -0.5418

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