GENERAL INFO

Title: 000245607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7Br2Cl5O2
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: -3013.86455369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2067 1.1927 -0.7311 4.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6087 -191.0202 -188.5422 9.3865 -3.3218 -3.0087

JOB |

Energies

Energy Value Units
SCF Done: -3013.86458107 Eh
Zero-point correction 0.172954 Eh
Thermal correction to Energy 0.196294 Eh
Thermal correction to Enthalpy 0.197238 Eh
Thermal correction to Gibbs Free Energy 0.116187 Eh
Sum of electronic and zero-point Energies -3013.691627 Eh
Sum of electronic and thermal Energies -3013.668287 Eh
Sum of electronic and thermal Enthalpies -3013.667343 Eh
Sum of electronic and thermal Free Energies -3013.748394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2111 1.2690 -0.5562 4.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0144 -191.1664 -189.0326 8.6290 -2.4193 -2.5932

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