GENERAL INFO

Title: 000264729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10ClF3O
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: -1373.15476328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3305 -0.0725 -1.9296 5.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2144 -113.7143 -111.2558 10.0045 6.2162 1.4319

JOB |

Energies

Energy Value Units
SCF Done: -1373.15470753 Eh
Zero-point correction 0.203259 Eh
Thermal correction to Energy 0.219279 Eh
Thermal correction to Enthalpy 0.220224 Eh
Thermal correction to Gibbs Free Energy 0.157284 Eh
Sum of electronic and zero-point Energies -1372.951449 Eh
Sum of electronic and thermal Energies -1372.935428 Eh
Sum of electronic and thermal Enthalpies -1372.934484 Eh
Sum of electronic and thermal Free Energies -1372.997424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4839 0.1097 -1.4321 5.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0544 -110.6310 -110.6394 10.6681 1.1985 2.7508

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