GENERAL INFO

Title: 000244753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClF3
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: -1106.54166451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2575 0.3624 -1.0752 4.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6254 -85.3112 -77.7248 2.1476 -1.5991 -6.1905

JOB |

Energies

Energy Value Units
SCF Done: -1106.54168886 Eh
Zero-point correction 0.147546 Eh
Thermal correction to Energy 0.159368 Eh
Thermal correction to Enthalpy 0.160312 Eh
Thermal correction to Gibbs Free Energy 0.107885 Eh
Sum of electronic and zero-point Energies -1106.394143 Eh
Sum of electronic and thermal Energies -1106.382321 Eh
Sum of electronic and thermal Enthalpies -1106.381377 Eh
Sum of electronic and thermal Free Energies -1106.433804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2559 0.3281 1.0930 4.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1292 -88.5612 -74.6184 -1.3522 -1.8754 2.3218

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