GENERAL INFO

Title: 000270282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.848107031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9187 -2.4520 -0.0711 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2034 -108.3335 -119.8882 2.8727 0.3644 -0.0549

JOB |

Energies

Energy Value Units
SCF Done: -839.848108443 Eh
Zero-point correction 0.265231 Eh
Thermal correction to Energy 0.280548 Eh
Thermal correction to Enthalpy 0.281492 Eh
Thermal correction to Gibbs Free Energy 0.222727 Eh
Sum of electronic and zero-point Energies -839.582877 Eh
Sum of electronic and thermal Energies -839.567561 Eh
Sum of electronic and thermal Enthalpies -839.566617 Eh
Sum of electronic and thermal Free Energies -839.625381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9105 2.4619 0.0666 3.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6792 -108.5346 -119.8870 -2.7727 -0.3597 -0.0551

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