GENERAL INFO

Title: 000088331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 2 F 7 O 1 Si 1
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: -2254.58124743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0765 -1.6009 -2.4864 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2991 -131.0340 -125.5271 0.0653 13.7413 -2.0999

JOB |

Energies

Energy Value Units
SCF Done: -2254.58121563 Eh
Zero-point correction 0.163036 Eh
Thermal correction to Energy 0.184704 Eh
Thermal correction to Enthalpy 0.185648 Eh
Thermal correction to Gibbs Free Energy 0.107307 Eh
Sum of electronic and zero-point Energies -2254.418180 Eh
Sum of electronic and thermal Energies -2254.396511 Eh
Sum of electronic and thermal Enthalpies -2254.395567 Eh
Sum of electronic and thermal Free Energies -2254.473909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0179 -1.3893 2.6340 3.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2100 -130.5981 -125.0213 2.2756 11.4582 2.2628

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