GENERAL INFO

Title: 000249942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30Br2
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: -653.539594955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2163 1.9762 -1.6323 2.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4429 -135.1081 -131.1579 13.3108 -10.1682 -1.5300

JOB |

Energies

Energy Value Units
SCF Done: -653.539607519 Eh
Zero-point correction 0.422540 Eh
Thermal correction to Energy 0.446818 Eh
Thermal correction to Enthalpy 0.447762 Eh
Thermal correction to Gibbs Free Energy 0.361647 Eh
Sum of electronic and zero-point Energies -653.117068 Eh
Sum of electronic and thermal Energies -653.092790 Eh
Sum of electronic and thermal Enthalpies -653.091846 Eh
Sum of electronic and thermal Free Energies -653.177961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3985 -1.4995 -1.9604 2.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4532 -133.4642 -128.7653 6.3673 7.6436 2.6455

Report data Creative Commons License
This HTML file Creative Commons License