GENERAL INFO

Title: 000265303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166727
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: -991.103880816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9218 -1.7130 -0.0004 1.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9688 -132.7119 -136.5732 10.5608 0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -991.103882153 Eh
Zero-point correction 0.281137 Eh
Thermal correction to Energy 0.298544 Eh
Thermal correction to Enthalpy 0.299488 Eh
Thermal correction to Gibbs Free Energy 0.235568 Eh
Sum of electronic and zero-point Energies -990.822745 Eh
Sum of electronic and thermal Energies -990.805338 Eh
Sum of electronic and thermal Enthalpies -990.804394 Eh
Sum of electronic and thermal Free Energies -990.868314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9173 1.7155 0.0004 1.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5188 -132.7885 -136.5732 -10.0692 -0.0008 -0.0009

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