GENERAL INFO

Title: 000142845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Br 1 F 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: -308.197592316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5951 1.4274 -0.1616 1.5549

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2465 -51.3244 -49.0135 -1.8605 2.7251 1.0655

JOB |

Energies

Energy Value Units
SCF Done: -308.197548661 Eh
Zero-point correction 0.120776 Eh
Thermal correction to Energy 0.127985 Eh
Thermal correction to Enthalpy 0.128929 Eh
Thermal correction to Gibbs Free Energy 0.087511 Eh
Sum of electronic and zero-point Energies -308.076773 Eh
Sum of electronic and thermal Energies -308.069563 Eh
Sum of electronic and thermal Enthalpies -308.068619 Eh
Sum of electronic and thermal Free Energies -308.110038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7305 1.3423 -0.2884 1.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1211 -51.7650 -48.4588 -3.9287 1.2708 1.0201

Report data Creative Commons License
This HTML file Creative Commons License