GENERAL INFO

Title: 000207733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 F 1 N 1 O 3
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: -919.842151443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5723 -1.5792 1.2314 2.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1715 -116.6444 -104.5167 -8.0714 2.3381 -6.9702

JOB |

Energies

Energy Value Units
SCF Done: -919.842118368 Eh
Zero-point correction 0.234876 Eh
Thermal correction to Energy 0.249471 Eh
Thermal correction to Enthalpy 0.250415 Eh
Thermal correction to Gibbs Free Energy 0.192274 Eh
Sum of electronic and zero-point Energies -919.607242 Eh
Sum of electronic and thermal Energies -919.592647 Eh
Sum of electronic and thermal Enthalpies -919.591703 Eh
Sum of electronic and thermal Free Energies -919.649844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6003 1.6395 1.1106 2.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5019 -115.4069 -105.5130 -8.2019 -1.6929 7.7973

Report data Creative Commons License
This HTML file Creative Commons License