GENERAL INFO

Title: 000283827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8ClF3
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: -1334.90480309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0128 -4.5784 -0.0032 5.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5653 -108.8355 -120.9931 1.2846 0.0442 -0.0272

JOB |

Energies

Energy Value Units
SCF Done: -1334.90475730 Eh
Zero-point correction 0.184693 Eh
Thermal correction to Energy 0.198704 Eh
Thermal correction to Enthalpy 0.199649 Eh
Thermal correction to Gibbs Free Energy 0.143349 Eh
Sum of electronic and zero-point Energies -1334.720065 Eh
Sum of electronic and thermal Energies -1334.706053 Eh
Sum of electronic and thermal Enthalpies -1334.705109 Eh
Sum of electronic and thermal Free Energies -1334.761408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4668 4.8944 -0.0071 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7869 -106.4099 -120.9915 1.9057 -0.0470 0.0166

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