GENERAL INFO

Title: 000009846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Br 1 F 1 O 2
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: -576.239124215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7088 -0.7352 2.3533 3.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8767 -87.2733 -80.2677 13.1058 7.0162 0.4426

JOB |

Energies

Energy Value Units
SCF Done: -576.239133360 Eh
Zero-point correction 0.210584 Eh
Thermal correction to Energy 0.225492 Eh
Thermal correction to Enthalpy 0.226436 Eh
Thermal correction to Gibbs Free Energy 0.162886 Eh
Sum of electronic and zero-point Energies -576.028550 Eh
Sum of electronic and thermal Energies -576.013641 Eh
Sum of electronic and thermal Enthalpies -576.012697 Eh
Sum of electronic and thermal Free Energies -576.076247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7301 -0.8851 2.2760 3.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2132 -86.9837 -80.1409 11.0505 11.5243 -0.0976

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