GENERAL INFO

Title: 000244006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Br2
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: -453.732126363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6368 1.9752 -0.5578 3.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3658 -100.5534 -95.1138 -6.9837 -2.6756 2.2877

JOB |

Energies

Energy Value Units
SCF Done: -453.732083869 Eh
Zero-point correction 0.219308 Eh
Thermal correction to Energy 0.233131 Eh
Thermal correction to Enthalpy 0.234076 Eh
Thermal correction to Gibbs Free Energy 0.175203 Eh
Sum of electronic and zero-point Energies -453.512776 Eh
Sum of electronic and thermal Energies -453.498952 Eh
Sum of electronic and thermal Enthalpies -453.498008 Eh
Sum of electronic and thermal Free Energies -453.556881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 -1.8682 0.6676 3.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8358 -99.0285 -94.1758 -0.4247 4.7231 1.7205

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