GENERAL INFO

Title: 000095314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 2
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: -261.076341574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -1.7055 0.0000 1.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7106 -68.8116 -66.0537 -0.0045 3.5301 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -261.076439317 Eh
Zero-point correction 0.147989 Eh
Thermal correction to Energy 0.156490 Eh
Thermal correction to Enthalpy 0.157434 Eh
Thermal correction to Gibbs Free Energy 0.112605 Eh
Sum of electronic and zero-point Energies -260.928451 Eh
Sum of electronic and thermal Energies -260.919950 Eh
Sum of electronic and thermal Enthalpies -260.919005 Eh
Sum of electronic and thermal Free Energies -260.963834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7059 0.0000 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8639 -67.0103 -64.9002 0.0000 -0.0567 0.0000

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