GENERAL INFO

Title: 000282985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Br2
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: -527.446627848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2281 2.9144 0.0002 3.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6920 -110.6501 -105.4571 7.1651 0.0004 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -527.446556938 Eh
Zero-point correction 0.185851 Eh
Thermal correction to Energy 0.198594 Eh
Thermal correction to Enthalpy 0.199538 Eh
Thermal correction to Gibbs Free Energy 0.143229 Eh
Sum of electronic and zero-point Energies -527.260706 Eh
Sum of electronic and thermal Energies -527.247963 Eh
Sum of electronic and thermal Enthalpies -527.247019 Eh
Sum of electronic and thermal Free Energies -527.303328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6325 1.7536 -0.0002 3.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1596 -97.1025 -105.4522 -7.4981 0.0004 0.0003

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