GENERAL INFO

Title: 000145168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 4 O 1 S 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: -1221.81265706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0848 -2.3242 -0.5050 5.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2025 -98.7926 -98.2074 3.6938 1.9481 -2.2378

JOB |

Energies

Energy Value Units
SCF Done: -1221.81265578 Eh
Zero-point correction 0.196765 Eh
Thermal correction to Energy 0.213515 Eh
Thermal correction to Enthalpy 0.214459 Eh
Thermal correction to Gibbs Free Energy 0.149243 Eh
Sum of electronic and zero-point Energies -1221.615891 Eh
Sum of electronic and thermal Energies -1221.599141 Eh
Sum of electronic and thermal Enthalpies -1221.598197 Eh
Sum of electronic and thermal Free Energies -1221.663412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9697 -2.5773 -0.4109 5.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2681 -97.8106 -98.2850 3.5236 2.2282 -2.0933

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