GENERAL INFO

Title: 000207924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 F 3 N 1 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: -624.149720257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0939 1.3795 -1.5488 4.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5412 -62.1202 -53.6846 -3.1173 -2.0438 -2.3053

JOB |

Energies

Energy Value Units
SCF Done: -624.149726545 Eh
Zero-point correction 0.133593 Eh
Thermal correction to Energy 0.143539 Eh
Thermal correction to Enthalpy 0.144483 Eh
Thermal correction to Gibbs Free Energy 0.096738 Eh
Sum of electronic and zero-point Energies -624.016134 Eh
Sum of electronic and thermal Energies -624.006187 Eh
Sum of electronic and thermal Enthalpies -624.005243 Eh
Sum of electronic and thermal Free Energies -624.052989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0781 1.8181 -1.0614 4.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5880 -61.3784 -53.7600 -3.1075 -2.1706 -2.6808

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