GENERAL INFO

Title: 000043928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -552.778296343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8579 0.7906 1.3328 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4452 -71.0896 -66.3617 1.7228 6.1724 -0.4309

JOB |

Energies

Energy Value Units
SCF Done: -552.778317695 Eh
Zero-point correction 0.254460 Eh
Thermal correction to Energy 0.268539 Eh
Thermal correction to Enthalpy 0.269483 Eh
Thermal correction to Gibbs Free Energy 0.211534 Eh
Sum of electronic and zero-point Energies -552.523858 Eh
Sum of electronic and thermal Energies -552.509779 Eh
Sum of electronic and thermal Enthalpies -552.508835 Eh
Sum of electronic and thermal Free Energies -552.566784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8471 -0.7383 1.3847 3.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3562 -71.0497 -66.5106 1.5091 -6.3962 0.7113

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