GENERAL INFO

Title: 000067895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 2
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: -317.284520998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.0711 0.0004 3.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4967 -30.2218 -32.3494 -0.0003 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -317.284520998 Eh
Zero-point correction 0.085624 Eh
Thermal correction to Energy 0.091582 Eh
Thermal correction to Enthalpy 0.092526 Eh
Thermal correction to Gibbs Free Energy 0.056862 Eh
Sum of electronic and zero-point Energies -317.198897 Eh
Sum of electronic and thermal Energies -317.192939 Eh
Sum of electronic and thermal Enthalpies -317.191995 Eh
Sum of electronic and thermal Free Energies -317.227659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.0711 -0.0004 3.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4967 -30.4172 -32.3494 0.0000 0.0005 -0.0003

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