GENERAL INFO

Title: 000207932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 F 3 O 3
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: -874.939515459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1161 -0.7344 -0.0056 8.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8235 -88.5842 -88.6226 -0.3266 0.0131 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -874.939506465 Eh
Zero-point correction 0.214491 Eh
Thermal correction to Energy 0.228525 Eh
Thermal correction to Enthalpy 0.229469 Eh
Thermal correction to Gibbs Free Energy 0.173265 Eh
Sum of electronic and zero-point Energies -874.725015 Eh
Sum of electronic and thermal Energies -874.710982 Eh
Sum of electronic and thermal Enthalpies -874.710038 Eh
Sum of electronic and thermal Free Energies -874.766241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1055 0.8422 -0.0003 8.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5947 -88.5830 -88.6226 0.2754 -0.0006 0.0004

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