GENERAL INFO

Title: 000123096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 F 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: -1067.29387984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3968 0.1318 2.2320 3.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6041 -67.4661 -78.8864 0.2217 -7.8642 -0.0449

JOB |

Energies

Energy Value Units
SCF Done: -1067.29388940 Eh
Zero-point correction 0.120590 Eh
Thermal correction to Energy 0.130674 Eh
Thermal correction to Enthalpy 0.131618 Eh
Thermal correction to Gibbs Free Energy 0.083202 Eh
Sum of electronic and zero-point Energies -1067.173299 Eh
Sum of electronic and thermal Energies -1067.163215 Eh
Sum of electronic and thermal Enthalpies -1067.162271 Eh
Sum of electronic and thermal Free Energies -1067.210687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2693 0.1635 -2.3597 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9059 -67.4673 -77.5852 -0.1431 -6.7395 0.1758

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