GENERAL INFO

Title: 000219597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128764
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: -877.861549276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2440 -5.5162 0.8863 5.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8184 -135.1826 -129.7874 3.0648 8.8451 3.8321

JOB |

Energies

Energy Value Units
SCF Done: -877.861526426 Eh
Zero-point correction 0.271047 Eh
Thermal correction to Energy 0.288358 Eh
Thermal correction to Enthalpy 0.289302 Eh
Thermal correction to Gibbs Free Energy 0.223671 Eh
Sum of electronic and zero-point Energies -877.590479 Eh
Sum of electronic and thermal Energies -877.573168 Eh
Sum of electronic and thermal Enthalpies -877.572224 Eh
Sum of electronic and thermal Free Energies -877.637855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0638 -5.5948 -0.5710 5.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2699 -136.9989 -128.8892 -0.3030 8.5063 1.3437

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