GENERAL INFO

Title: 000246592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2
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: -413.299785187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 0.0001 -0.0001 0.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4562 -90.8113 -90.2925 0.0007 -0.0007 9.9000

JOB |

Energies

Energy Value Units
SCF Done: -413.299776895 Eh
Zero-point correction 0.170836 Eh
Thermal correction to Energy 0.181692 Eh
Thermal correction to Enthalpy 0.182636 Eh
Thermal correction to Gibbs Free Energy 0.131645 Eh
Sum of electronic and zero-point Energies -413.128941 Eh
Sum of electronic and thermal Energies -413.118085 Eh
Sum of electronic and thermal Enthalpies -413.117141 Eh
Sum of electronic and thermal Free Energies -413.168132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9579 0.0000 0.0000 0.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6963 -100.0893 -81.0166 -0.0005 0.0001 2.6783

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