GENERAL INFO

Title: 000050143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 12 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: -1769.81994599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9590 0.3317 1.8277 5.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5725 -142.8534 -124.8218 -2.9328 0.3370 -4.0286

JOB |

Energies

Energy Value Units
SCF Done: -1769.81993520 Eh
Zero-point correction 0.183048 Eh
Thermal correction to Energy 0.207488 Eh
Thermal correction to Enthalpy 0.208432 Eh
Thermal correction to Gibbs Free Energy 0.128020 Eh
Sum of electronic and zero-point Energies -1769.636887 Eh
Sum of electronic and thermal Energies -1769.612447 Eh
Sum of electronic and thermal Enthalpies -1769.611503 Eh
Sum of electronic and thermal Free Energies -1769.691915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9501 -0.2072 1.8691 5.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5801 -142.4885 -125.3143 -3.2473 -0.5764 4.7772

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