GENERAL INFO

Title: 000277440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12F18P2
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: -2934.55678867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 -0.0354 0.0063 0.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2804 -205.2613 -202.2437 -0.0329 -1.0131 -0.3473

JOB |

Energies

Energy Value Units
SCF Done: -2934.55680377 Eh
Zero-point correction 0.115513 Eh
Thermal correction to Energy 0.146841 Eh
Thermal correction to Enthalpy 0.147785 Eh
Thermal correction to Gibbs Free Energy 0.048509 Eh
Sum of electronic and zero-point Energies -2934.441291 Eh
Sum of electronic and thermal Energies -2934.409963 Eh
Sum of electronic and thermal Enthalpies -2934.409019 Eh
Sum of electronic and thermal Free Energies -2934.508295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.0386 0.0056 0.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6000 -205.2432 -201.9428 -0.0147 -0.3691 0.0045

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