GENERAL INFO

Title: 000009849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8035
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: -474.276451579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8332 -0.7849 1.3114 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2378 -57.9344 -53.4856 -0.8057 4.4552 0.6045

JOB |

Energies

Energy Value Units
SCF Done: -474.276455662 Eh
Zero-point correction 0.198607 Eh
Thermal correction to Energy 0.209930 Eh
Thermal correction to Enthalpy 0.210874 Eh
Thermal correction to Gibbs Free Energy 0.160060 Eh
Sum of electronic and zero-point Energies -474.077848 Eh
Sum of electronic and thermal Energies -474.066525 Eh
Sum of electronic and thermal Enthalpies -474.065581 Eh
Sum of electronic and thermal Free Energies -474.116396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8280 -0.7941 1.3170 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2504 -57.9296 -53.5037 -0.8399 4.4817 0.6417

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