GENERAL INFO

Title: 000097018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Br 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: -440.050733777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.1441 0.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3661 -137.8082 -111.3133 1.8648 0.0008 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -440.050742208 Eh
Zero-point correction 0.171744 Eh
Thermal correction to Energy 0.187438 Eh
Thermal correction to Enthalpy 0.188382 Eh
Thermal correction to Gibbs Free Energy 0.121493 Eh
Sum of electronic and zero-point Energies -439.878999 Eh
Sum of electronic and thermal Energies -439.863304 Eh
Sum of electronic and thermal Enthalpies -439.862360 Eh
Sum of electronic and thermal Free Energies -439.929249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.1442 0.1442

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4114 -137.7630 -111.2815 -2.0425 -0.0008 -0.0058

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