GENERAL INFO

Title: 000225037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Br2O
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: -376.634352948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8821 0.7323 1.6992 2.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7527 -83.3953 -85.2345 -2.9252 -2.3453 7.6732

JOB |

Energies

Energy Value Units
SCF Done: -376.634388015 Eh
Zero-point correction 0.198646 Eh
Thermal correction to Energy 0.212085 Eh
Thermal correction to Enthalpy 0.213029 Eh
Thermal correction to Gibbs Free Energy 0.154448 Eh
Sum of electronic and zero-point Energies -376.435742 Eh
Sum of electronic and thermal Energies -376.422303 Eh
Sum of electronic and thermal Enthalpies -376.421359 Eh
Sum of electronic and thermal Free Energies -376.479940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9803 0.3559 1.7645 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7871 -91.1431 -76.9771 3.6820 2.4117 -0.4098

Report data Creative Commons License
This HTML file Creative Commons License