GENERAL INFO

Title: 000067939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 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: -688.662498585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3026 -0.8363 -1.7627 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4208 -53.6048 -46.5417 1.6187 2.6341 1.9867

JOB |

Energies

Energy Value Units
SCF Done: -688.662505621 Eh
Zero-point correction 0.042681 Eh
Thermal correction to Energy 0.051412 Eh
Thermal correction to Enthalpy 0.052356 Eh
Thermal correction to Gibbs Free Energy 0.007406 Eh
Sum of electronic and zero-point Energies -688.619824 Eh
Sum of electronic and thermal Energies -688.611094 Eh
Sum of electronic and thermal Enthalpies -688.610150 Eh
Sum of electronic and thermal Free Energies -688.655099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2420 -0.4501 1.9070 1.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5860 -54.1284 -45.9113 -1.0266 2.7104 -0.3615

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