GENERAL INFO

Title: 000039977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2413.66552231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1015 -0.1337 0.4269 0.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6218 -177.9579 -178.7730 0.3376 -0.0509 -0.0830

JOB |

Energies

Energy Value Units
SCF Done: -2413.66552552 Eh
Zero-point correction 0.115358 Eh
Thermal correction to Energy 0.143335 Eh
Thermal correction to Enthalpy 0.144279 Eh
Thermal correction to Gibbs Free Energy 0.060746 Eh
Sum of electronic and zero-point Energies -2413.550168 Eh
Sum of electronic and thermal Energies -2413.522190 Eh
Sum of electronic and thermal Enthalpies -2413.521246 Eh
Sum of electronic and thermal Free Energies -2413.604780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1016 -0.1335 -0.4270 0.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6307 -177.9491 -178.7758 -0.3281 -0.0459 0.0767

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