GENERAL INFO

Title: 000293001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H4Br2Cl8
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: -4241.70747911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2040 0.0000 2.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4500 -224.3185 -204.6932 0.0000 10.2911 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -4241.70747354 Eh
Zero-point correction 0.137474 Eh
Thermal correction to Energy 0.162788 Eh
Thermal correction to Enthalpy 0.163732 Eh
Thermal correction to Gibbs Free Energy 0.075528 Eh
Sum of electronic and zero-point Energies -4241.569999 Eh
Sum of electronic and thermal Energies -4241.544685 Eh
Sum of electronic and thermal Enthalpies -4241.543741 Eh
Sum of electronic and thermal Free Energies -4241.631945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.2039 0.0000 2.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.1329 -222.3842 -205.0100 0.0000 10.4201 0.0000

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