GENERAL INFO

Title: 000248040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O
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: -954.014126135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8031 -1.3549 0.6605 2.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6933 -134.8778 -126.8805 -4.6890 2.8227 -4.4914

JOB |

Energies

Energy Value Units
SCF Done: -954.014008620 Eh
Zero-point correction 0.283636 Eh
Thermal correction to Energy 0.301061 Eh
Thermal correction to Enthalpy 0.302006 Eh
Thermal correction to Gibbs Free Energy 0.237232 Eh
Sum of electronic and zero-point Energies -953.730373 Eh
Sum of electronic and thermal Energies -953.712947 Eh
Sum of electronic and thermal Enthalpies -953.712003 Eh
Sum of electronic and thermal Free Energies -953.776777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7899 1.4617 0.4273 2.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6782 -132.8906 -128.8817 -5.1613 -1.4004 5.6056

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