GENERAL INFO

Title: 000279877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O
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: -877.898153494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0608 -0.9569 -1.1309 1.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5539 -121.8624 -124.8560 7.3395 -4.0072 5.3855

JOB |

Energies

Energy Value Units
SCF Done: -877.898116420 Eh
Zero-point correction 0.272343 Eh
Thermal correction to Energy 0.289145 Eh
Thermal correction to Enthalpy 0.290089 Eh
Thermal correction to Gibbs Free Energy 0.225521 Eh
Sum of electronic and zero-point Energies -877.625773 Eh
Sum of electronic and thermal Energies -877.608972 Eh
Sum of electronic and thermal Enthalpies -877.608027 Eh
Sum of electronic and thermal Free Energies -877.672596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0783 -1.2562 -0.7841 1.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7244 -118.9800 -127.4089 5.8050 -6.4834 3.5279

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