GENERAL INFO

Title: 000249257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O2
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: -991.111185253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4536 -2.0294 -0.5716 2.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5748 -130.7543 -132.9700 -3.5647 0.4263 -1.6801

JOB |

Energies

Energy Value Units
SCF Done: -991.111137963 Eh
Zero-point correction 0.282003 Eh
Thermal correction to Energy 0.299592 Eh
Thermal correction to Enthalpy 0.300536 Eh
Thermal correction to Gibbs Free Energy 0.235829 Eh
Sum of electronic and zero-point Energies -990.829135 Eh
Sum of electronic and thermal Energies -990.811546 Eh
Sum of electronic and thermal Enthalpies -990.810602 Eh
Sum of electronic and thermal Free Energies -990.875309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2753 2.1165 0.6738 2.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1585 -130.8996 -133.2064 1.0489 0.2156 -1.5251

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