GENERAL INFO

Title: 000274581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N3O2
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: -1083.12423022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7815 -0.0193 -1.9549 7.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7797 -128.0951 -145.5397 7.1561 6.1341 0.5993

JOB |

Energies

Energy Value Units
SCF Done: -1083.12422009 Eh
Zero-point correction 0.279720 Eh
Thermal correction to Energy 0.299187 Eh
Thermal correction to Enthalpy 0.300132 Eh
Thermal correction to Gibbs Free Energy 0.229096 Eh
Sum of electronic and zero-point Energies -1082.844500 Eh
Sum of electronic and thermal Energies -1082.825033 Eh
Sum of electronic and thermal Enthalpies -1082.824089 Eh
Sum of electronic and thermal Free Energies -1082.895125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7997 -0.0959 1.8875 7.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3643 -128.9081 -144.9508 -8.5065 5.8767 -1.9491

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