GENERAL INFO

Title: 000009872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 F 5 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: -689.873902557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7691 -3.8686 -0.0356 4.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3338 -47.8062 -51.9304 -8.7680 -0.0866 0.0391

JOB |

Energies

Energy Value Units
SCF Done: -689.873905181 Eh
Zero-point correction 0.064412 Eh
Thermal correction to Energy 0.073261 Eh
Thermal correction to Enthalpy 0.074205 Eh
Thermal correction to Gibbs Free Energy 0.029870 Eh
Sum of electronic and zero-point Energies -689.809493 Eh
Sum of electronic and thermal Energies -689.800644 Eh
Sum of electronic and thermal Enthalpies -689.799700 Eh
Sum of electronic and thermal Free Energies -689.844035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8761 -3.8181 0.0127 4.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8977 -48.4092 -51.9307 8.6617 -0.0346 -0.0109

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