GENERAL INFO

Title: 000151710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99242
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: -839.836975078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8498 6.0892 -0.0294 6.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3759 -109.4405 -122.5317 7.5701 0.0791 0.0272

JOB |

Energies

Energy Value Units
SCF Done: -839.836984005 Eh
Zero-point correction 0.266525 Eh
Thermal correction to Energy 0.282810 Eh
Thermal correction to Enthalpy 0.283754 Eh
Thermal correction to Gibbs Free Energy 0.222255 Eh
Sum of electronic and zero-point Energies -839.570459 Eh
Sum of electronic and thermal Energies -839.554174 Eh
Sum of electronic and thermal Enthalpies -839.553230 Eh
Sum of electronic and thermal Free Energies -839.614729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6357 6.1850 0.0279 6.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5157 -110.2051 -122.5319 -7.6259 -0.0231 0.0212

Report data Creative Commons License
This HTML file Creative Commons License