GENERAL INFO

Title: 000195244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 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: -835.485950479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3322 -0.4653 -1.5814 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2982 -93.4550 -78.0574 0.1284 10.1309 1.4596

JOB |

Energies

Energy Value Units
SCF Done: -835.485977003 Eh
Zero-point correction 0.169610 Eh
Thermal correction to Energy 0.184073 Eh
Thermal correction to Enthalpy 0.185017 Eh
Thermal correction to Gibbs Free Energy 0.124356 Eh
Sum of electronic and zero-point Energies -835.316367 Eh
Sum of electronic and thermal Energies -835.301904 Eh
Sum of electronic and thermal Enthalpies -835.300960 Eh
Sum of electronic and thermal Free Energies -835.361621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3209 -0.3452 1.6354 3.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4166 -93.6375 -77.8504 0.9039 10.1859 -0.0631

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