GENERAL INFO

Title: 000033562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -299.107773761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3429 0.0000 -0.0002 3.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8112 -73.6366 -71.8984 0.0000 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -299.107773761 Eh
Zero-point correction 0.154191 Eh
Thermal correction to Energy 0.162704 Eh
Thermal correction to Enthalpy 0.163649 Eh
Thermal correction to Gibbs Free Energy 0.119253 Eh
Sum of electronic and zero-point Energies -298.953583 Eh
Sum of electronic and thermal Energies -298.945069 Eh
Sum of electronic and thermal Enthalpies -298.944125 Eh
Sum of electronic and thermal Free Energies -298.988521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 3.3429 0.0002 3.3429

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6366 -71.0129 -71.8984 0.0005 0.0001 0.0000

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