GENERAL INFO

Title: 000238428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15F3O2
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: -839.066161409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3007 -0.2282 -2.8448 3.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7847 -100.3259 -85.8151 -2.8977 4.6099 -2.7279

JOB |

Energies

Energy Value Units
SCF Done: -839.066152513 Eh
Zero-point correction 0.234394 Eh
Thermal correction to Energy 0.251175 Eh
Thermal correction to Enthalpy 0.252120 Eh
Thermal correction to Gibbs Free Energy 0.186063 Eh
Sum of electronic and zero-point Energies -838.831758 Eh
Sum of electronic and thermal Energies -838.814977 Eh
Sum of electronic and thermal Enthalpies -838.814033 Eh
Sum of electronic and thermal Free Energies -838.880090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3803 0.6705 -2.7060 3.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6013 -97.3635 -88.3265 -3.9457 3.6510 -6.6947

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