GENERAL INFO

Title: 000009386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 18
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: -2176.11257751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0000 -0.0029 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3177 -160.8256 -161.0900 0.0027 -0.0094 -0.2617

JOB |

Energies

Energy Value Units
SCF Done: -2176.11257606 Eh
Zero-point correction 0.104271 Eh
Thermal correction to Energy 0.129567 Eh
Thermal correction to Enthalpy 0.130511 Eh
Thermal correction to Gibbs Free Energy 0.052090 Eh
Sum of electronic and zero-point Energies -2176.008305 Eh
Sum of electronic and thermal Energies -2175.983009 Eh
Sum of electronic and thermal Enthalpies -2175.982065 Eh
Sum of electronic and thermal Free Energies -2176.060486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0000 0.0029 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3177 -160.8263 -161.0893 -0.0029 0.0094 -0.2620

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