GENERAL INFO

Title: 000136168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -719.189901560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1817 -0.6824 0.6636 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1669 -64.9983 -62.7921 0.9055 -9.0476 -0.4368

JOB |

Energies

Energy Value Units
SCF Done: -719.189876135 Eh
Zero-point correction 0.122783 Eh
Thermal correction to Energy 0.134626 Eh
Thermal correction to Enthalpy 0.135570 Eh
Thermal correction to Gibbs Free Energy 0.084460 Eh
Sum of electronic and zero-point Energies -719.067093 Eh
Sum of electronic and thermal Energies -719.055250 Eh
Sum of electronic and thermal Enthalpies -719.054306 Eh
Sum of electronic and thermal Free Energies -719.105416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1480 -0.9583 -0.3654 2.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7879 -62.1538 -65.0113 8.5397 -2.7445 -0.6936

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