GENERAL INFO

Title: 000150513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 2 O 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: -336.190867026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1825 -0.7195 -1.8302 3.7410

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7174 -78.4998 -73.1228 0.0544 5.7561 0.3580

JOB |

Energies

Energy Value Units
SCF Done: -336.190902025 Eh
Zero-point correction 0.147366 Eh
Thermal correction to Energy 0.159020 Eh
Thermal correction to Enthalpy 0.159964 Eh
Thermal correction to Gibbs Free Energy 0.106844 Eh
Sum of electronic and zero-point Energies -336.043536 Eh
Sum of electronic and thermal Energies -336.031882 Eh
Sum of electronic and thermal Enthalpies -336.030938 Eh
Sum of electronic and thermal Free Energies -336.084058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9653 3.0166 -1.9902 3.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8807 -78.6402 -74.1511 0.3515 -3.0713 5.2592

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