GENERAL INFO

Title: 000229521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141525
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: -1030.32325991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4792 2.3817 2.5934 5.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7482 -128.2409 -139.3692 5.7890 -6.1872 1.4641

JOB |

Energies

Energy Value Units
SCF Done: -1030.32322963 Eh
Zero-point correction 0.309143 Eh
Thermal correction to Energy 0.329185 Eh
Thermal correction to Enthalpy 0.330129 Eh
Thermal correction to Gibbs Free Energy 0.257492 Eh
Sum of electronic and zero-point Energies -1030.014087 Eh
Sum of electronic and thermal Energies -1029.994045 Eh
Sum of electronic and thermal Enthalpies -1029.993100 Eh
Sum of electronic and thermal Free Energies -1030.065738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6717 -1.8994 -2.6510 5.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4413 -127.6540 -139.6254 -6.4715 5.4165 1.7439

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