GENERAL INFO

Title: 000295106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClF3NO
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: -1427.27254422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6800 -1.8089 -0.8197 2.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9316 -129.3523 -126.0131 0.9168 -5.1326 1.6185

JOB |

Energies

Energy Value Units
SCF Done: -1427.27253870 Eh
Zero-point correction 0.198339 Eh
Thermal correction to Energy 0.215600 Eh
Thermal correction to Enthalpy 0.216544 Eh
Thermal correction to Gibbs Free Energy 0.150433 Eh
Sum of electronic and zero-point Energies -1427.074200 Eh
Sum of electronic and thermal Energies -1427.056939 Eh
Sum of electronic and thermal Enthalpies -1427.055995 Eh
Sum of electronic and thermal Free Energies -1427.122106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8626 -1.7622 0.7455 2.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7341 -128.1673 -126.1716 2.3783 -4.6055 -2.4813

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