GENERAL INFO

Title: 000074684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 3 N 1 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: -737.169248627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6050 3.8510 -0.0284 4.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6732 -65.2812 -77.6900 -15.3542 0.1437 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -737.169244415 Eh
Zero-point correction 0.128231 Eh
Thermal correction to Energy 0.138005 Eh
Thermal correction to Enthalpy 0.138949 Eh
Thermal correction to Gibbs Free Energy 0.092637 Eh
Sum of electronic and zero-point Energies -737.041013 Eh
Sum of electronic and thermal Energies -737.031239 Eh
Sum of electronic and thermal Enthalpies -737.030295 Eh
Sum of electronic and thermal Free Energies -737.076607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6793 3.7997 0.0271 4.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5415 -66.0165 -77.6897 16.0090 0.1268 -0.0148

Report data Creative Commons License
This HTML file Creative Commons License