GENERAL INFO

Title: 000224082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12N2O2
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: -989.811629444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2408 -6.1349 -0.0009 8.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7782 -127.6886 -128.5440 -16.9366 -0.0033 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -989.811641988 Eh
Zero-point correction 0.258834 Eh
Thermal correction to Energy 0.275421 Eh
Thermal correction to Enthalpy 0.276365 Eh
Thermal correction to Gibbs Free Energy 0.213483 Eh
Sum of electronic and zero-point Energies -989.552808 Eh
Sum of electronic and thermal Energies -989.536221 Eh
Sum of electronic and thermal Enthalpies -989.535277 Eh
Sum of electronic and thermal Free Energies -989.598159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0047 6.3287 -0.0004 8.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3101 -128.9044 -128.5439 17.3212 -0.0006 0.0107

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