GENERAL INFO

Title: 000244758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9F3O2
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: -683.275133606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5478 0.7413 0.9179 4.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0289 -64.9235 -66.4355 -1.7241 0.9809 3.3118

JOB |

Energies

Energy Value Units
SCF Done: -683.275126586 Eh
Zero-point correction 0.146132 Eh
Thermal correction to Energy 0.157736 Eh
Thermal correction to Enthalpy 0.158681 Eh
Thermal correction to Gibbs Free Energy 0.107805 Eh
Sum of electronic and zero-point Energies -683.128995 Eh
Sum of electronic and thermal Energies -683.117390 Eh
Sum of electronic and thermal Enthalpies -683.116446 Eh
Sum of electronic and thermal Free Energies -683.167322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6488 0.2137 -0.6471 4.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5980 -64.5242 -67.1559 1.7583 1.0571 -3.1743

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