GENERAL INFO

Title: 000064307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 F 20
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: -2451.74886259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1338 -0.0001 0.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7565 -184.8691 -185.0277 0.0002 -0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2451.74886260 Eh
Zero-point correction 0.122180 Eh
Thermal correction to Energy 0.149907 Eh
Thermal correction to Enthalpy 0.150851 Eh
Thermal correction to Gibbs Free Energy 0.068661 Eh
Sum of electronic and zero-point Energies -2451.626683 Eh
Sum of electronic and thermal Energies -2451.598956 Eh
Sum of electronic and thermal Enthalpies -2451.598012 Eh
Sum of electronic and thermal Free Energies -2451.680201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.1338 -0.0001 0.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7565 -184.8726 -185.0277 0.0002 0.0004 -0.0001

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