GENERAL INFO

Title: 000239136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H6Br4Cl4O4
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: -2958.66304064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4893 -1.5123 1.3807 2.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.0759 -243.4532 -263.3228 7.4662 -11.1781 6.2370

JOB |

Energies

Energy Value Units
SCF Done: -2958.66305907 Eh
Zero-point correction 0.204307 Eh
Thermal correction to Energy 0.235299 Eh
Thermal correction to Enthalpy 0.236243 Eh
Thermal correction to Gibbs Free Energy 0.135535 Eh
Sum of electronic and zero-point Energies -2958.458752 Eh
Sum of electronic and thermal Energies -2958.427760 Eh
Sum of electronic and thermal Enthalpies -2958.426816 Eh
Sum of electronic and thermal Free Energies -2958.527524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8941 -1.1522 1.5180 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6413 -245.7017 -265.6236 -4.8031 -2.3476 12.3198

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