GENERAL INFO

Title: 000298512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187523
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: -1105.43895872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8565 -8.5237 1.2752 8.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8797 -146.0731 -139.7196 -0.3861 -1.9864 -6.2228

JOB |

Energies

Energy Value Units
SCF Done: -1105.43894115 Eh
Zero-point correction 0.310816 Eh
Thermal correction to Energy 0.332430 Eh
Thermal correction to Enthalpy 0.333374 Eh
Thermal correction to Gibbs Free Energy 0.257233 Eh
Sum of electronic and zero-point Energies -1105.128125 Eh
Sum of electronic and thermal Energies -1105.106511 Eh
Sum of electronic and thermal Enthalpies -1105.105567 Eh
Sum of electronic and thermal Free Energies -1105.181709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2329 8.5728 0.0337 8.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7101 -146.1550 -141.6952 0.4627 -0.6774 -6.7151

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