GENERAL INFO

Title: 000150479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 1
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: -839.869746172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2005 -0.4376 0.0000 3.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6194 -107.3443 -122.5737 -0.2452 0.0572 0.1596

JOB |

Energies

Energy Value Units
SCF Done: -839.869743878 Eh
Zero-point correction 0.266396 Eh
Thermal correction to Energy 0.282603 Eh
Thermal correction to Enthalpy 0.283547 Eh
Thermal correction to Gibbs Free Energy 0.223493 Eh
Sum of electronic and zero-point Energies -839.603348 Eh
Sum of electronic and thermal Energies -839.587141 Eh
Sum of electronic and thermal Enthalpies -839.586197 Eh
Sum of electronic and thermal Free Energies -839.646251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1931 0.4881 -0.0014 3.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1103 -107.2505 -122.5753 1.0505 -0.0100 -0.0031

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