GENERAL INFO

Title: 000009774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -491.575269192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4519 -0.0755 1.7049 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1976 -37.3784 -40.1490 -2.5263 1.7605 1.7453

JOB |

Energies

Energy Value Units
SCF Done: -491.575265193 Eh
Zero-point correction 0.081756 Eh
Thermal correction to Energy 0.089387 Eh
Thermal correction to Enthalpy 0.090331 Eh
Thermal correction to Gibbs Free Energy 0.049915 Eh
Sum of electronic and zero-point Energies -491.493509 Eh
Sum of electronic and thermal Energies -491.485878 Eh
Sum of electronic and thermal Enthalpies -491.484934 Eh
Sum of electronic and thermal Free Energies -491.525350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4531 0.0198 -1.7054 2.2406

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1003 -37.2851 -40.3205 2.5093 1.8707 -1.6555

Report data Creative Commons License
This HTML file Creative Commons License