GENERAL INFO

Title: 000102976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 1 F 1
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: -1178.18412552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1230 0.6819 0.1953 0.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3021 -109.8376 -104.1817 9.7490 -0.4873 -3.7685

JOB |

Energies

Energy Value Units
SCF Done: -1178.18415278 Eh
Zero-point correction 0.272830 Eh
Thermal correction to Energy 0.289594 Eh
Thermal correction to Enthalpy 0.290539 Eh
Thermal correction to Gibbs Free Energy 0.225088 Eh
Sum of electronic and zero-point Energies -1177.911323 Eh
Sum of electronic and thermal Energies -1177.894558 Eh
Sum of electronic and thermal Enthalpies -1177.893614 Eh
Sum of electronic and thermal Free Energies -1177.959065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2399 0.6366 0.2349 0.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3883 -106.8494 -104.6291 2.3921 1.0696 -3.9524

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