GENERAL INFO

Title: 000254368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157422
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: -877.904978796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4141 1.7186 0.7432 1.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9107 -112.4413 -115.9696 1.7526 1.3065 3.7029

JOB |

Energies

Energy Value Units
SCF Done: -877.904874377 Eh
Zero-point correction 0.273531 Eh
Thermal correction to Energy 0.289513 Eh
Thermal correction to Enthalpy 0.290457 Eh
Thermal correction to Gibbs Free Energy 0.228600 Eh
Sum of electronic and zero-point Energies -877.631343 Eh
Sum of electronic and thermal Energies -877.615361 Eh
Sum of electronic and thermal Enthalpies -877.614417 Eh
Sum of electronic and thermal Free Energies -877.676274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5293 -1.7325 0.6303 1.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6909 -112.3370 -116.4796 1.9920 -1.3514 -3.2868

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