GENERAL INFO

Title: 000246699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Br2
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: -645.222398001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2018 -0.9910 4.0454 4.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6373 -131.6337 -130.0495 -3.6285 -0.9815 0.3493

JOB |

Energies

Energy Value Units
SCF Done: -645.222471927 Eh
Zero-point correction 0.268569 Eh
Thermal correction to Energy 0.286968 Eh
Thermal correction to Enthalpy 0.287912 Eh
Thermal correction to Gibbs Free Energy 0.219062 Eh
Sum of electronic and zero-point Energies -644.953903 Eh
Sum of electronic and thermal Energies -644.935504 Eh
Sum of electronic and thermal Enthalpies -644.934560 Eh
Sum of electronic and thermal Free Energies -645.003410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2471 3.7120 1.4326 4.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5027 -123.3713 -116.2531 -3.3831 7.1912 -2.2739

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