GENERAL INFO

Title: 000255099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6F3NO
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: -737.113436001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6879 1.1909 1.1833 4.0520

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9291 -72.9388 -77.0694 -2.7801 3.7844 2.6162

JOB |

Energies

Energy Value Units
SCF Done: -737.113442822 Eh
Zero-point correction 0.126227 Eh
Thermal correction to Energy 0.137900 Eh
Thermal correction to Enthalpy 0.138844 Eh
Thermal correction to Gibbs Free Energy 0.085430 Eh
Sum of electronic and zero-point Energies -736.987216 Eh
Sum of electronic and thermal Energies -736.975543 Eh
Sum of electronic and thermal Enthalpies -736.974598 Eh
Sum of electronic and thermal Free Energies -737.028013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6298 0.6770 1.6679 4.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5106 -75.4156 -74.9379 -3.9517 2.1910 3.2799

Report data Creative Commons License
This HTML file Creative Commons License