GENERAL INFO

Title: 000293396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClF5O2
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: -1457.51786957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5743 0.3685 -0.6919 1.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4331 -111.2500 -107.7451 3.7535 8.3617 -3.4564

JOB |

Energies

Energy Value Units
SCF Done: -1457.51779767 Eh
Zero-point correction 0.181631 Eh
Thermal correction to Energy 0.199312 Eh
Thermal correction to Enthalpy 0.200256 Eh
Thermal correction to Gibbs Free Energy 0.135362 Eh
Sum of electronic and zero-point Energies -1457.336167 Eh
Sum of electronic and thermal Energies -1457.318486 Eh
Sum of electronic and thermal Enthalpies -1457.317541 Eh
Sum of electronic and thermal Free Energies -1457.382436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5130 -0.5573 0.7022 1.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9186 -109.7488 -110.3042 -2.0106 -8.6112 -3.5624

Report data Creative Commons License
This HTML file Creative Commons License