GENERAL INFO

Title: 000253586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O3
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: -1105.39634428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5995 -2.0549 -1.6950 6.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4958 -132.2787 -144.0579 22.8686 -11.7759 -1.6151

JOB |

Energies

Energy Value Units
SCF Done: -1105.39633683 Eh
Zero-point correction 0.312658 Eh
Thermal correction to Energy 0.333733 Eh
Thermal correction to Enthalpy 0.334677 Eh
Thermal correction to Gibbs Free Energy 0.259608 Eh
Sum of electronic and zero-point Energies -1105.083679 Eh
Sum of electronic and thermal Energies -1105.062604 Eh
Sum of electronic and thermal Enthalpies -1105.061660 Eh
Sum of electronic and thermal Free Energies -1105.136729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7263 1.7249 -1.6406 6.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9996 -130.1435 -144.2886 21.3137 12.5544 0.0527

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