GENERAL INFO

Title: 000102974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 F 1 O 2
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: -1175.02979003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4260 -2.3402 2.2304 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9298 -117.3284 -90.2982 8.4281 -5.5159 5.9400

JOB |

Energies

Energy Value Units
SCF Done: -1175.02984027 Eh
Zero-point correction 0.235377 Eh
Thermal correction to Energy 0.250085 Eh
Thermal correction to Enthalpy 0.251029 Eh
Thermal correction to Gibbs Free Energy 0.191539 Eh
Sum of electronic and zero-point Energies -1174.794463 Eh
Sum of electronic and thermal Energies -1174.779755 Eh
Sum of electronic and thermal Enthalpies -1174.778811 Eh
Sum of electronic and thermal Free Energies -1174.838302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2378 2.7841 2.1630 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9582 -109.6312 -89.4703 6.7907 5.2404 -1.9325

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