GENERAL INFO

Title: 000012739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -474.264455186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0307 2.4171 -0.0613 2.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9393 -56.3458 -55.6436 -0.4514 -15.6057 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -474.264454239 Eh
Zero-point correction 0.199146 Eh
Thermal correction to Energy 0.210456 Eh
Thermal correction to Enthalpy 0.211400 Eh
Thermal correction to Gibbs Free Energy 0.159585 Eh
Sum of electronic and zero-point Energies -474.065308 Eh
Sum of electronic and thermal Energies -474.053998 Eh
Sum of electronic and thermal Enthalpies -474.053054 Eh
Sum of electronic and thermal Free Energies -474.104869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0305 2.4177 -0.0302 2.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4464 -56.4425 -55.1365 -0.2407 -15.4666 0.0008

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