GENERAL INFO

Title: 000140040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 3 O 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: -760.352703725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7462 4.3636 -2.7057 5.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0084 -79.4961 -85.8842 1.0622 -4.7810 -0.8693

JOB |

Energies

Energy Value Units
SCF Done: -760.352690317 Eh
Zero-point correction 0.165658 Eh
Thermal correction to Energy 0.179098 Eh
Thermal correction to Enthalpy 0.180042 Eh
Thermal correction to Gibbs Free Energy 0.124123 Eh
Sum of electronic and zero-point Energies -760.187032 Eh
Sum of electronic and thermal Energies -760.173593 Eh
Sum of electronic and thermal Enthalpies -760.172648 Eh
Sum of electronic and thermal Free Energies -760.228567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 5.4302 -2.0366 5.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0895 -76.6621 -86.2936 -1.7998 -4.0896 1.7339

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