GENERAL INFO

Title: 000107375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Br 1 O 4
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: -547.633279357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8008 1.2371 1.8311 2.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3558 -67.1581 -75.8564 5.8006 0.2544 1.5563

JOB |

Energies

Energy Value Units
SCF Done: -547.633295667 Eh
Zero-point correction 0.150163 Eh
Thermal correction to Energy 0.161609 Eh
Thermal correction to Enthalpy 0.162553 Eh
Thermal correction to Gibbs Free Energy 0.108883 Eh
Sum of electronic and zero-point Energies -547.483133 Eh
Sum of electronic and thermal Energies -547.471686 Eh
Sum of electronic and thermal Enthalpies -547.470742 Eh
Sum of electronic and thermal Free Energies -547.524412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 -2.0210 0.8059 2.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2217 -68.7208 -74.5054 7.5878 2.4707 3.3143

Report data Creative Commons License
This HTML file Creative Commons License