GENERAL INFO

Title: 000266408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15BrCl2O4
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: -1775.62327620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8012 5.2031 0.5203 7.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0084 -141.5118 -152.3184 -0.1645 -13.7358 2.8951

JOB |

Energies

Energy Value Units
SCF Done: -1775.62322447 Eh
Zero-point correction 0.262018 Eh
Thermal correction to Energy 0.285079 Eh
Thermal correction to Enthalpy 0.286024 Eh
Thermal correction to Gibbs Free Energy 0.206193 Eh
Sum of electronic and zero-point Energies -1775.361206 Eh
Sum of electronic and thermal Energies -1775.338145 Eh
Sum of electronic and thermal Enthalpies -1775.337201 Eh
Sum of electronic and thermal Free Energies -1775.417032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2873 -4.6230 1.0334 7.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9483 -139.5601 -153.7279 7.8822 12.4537 -1.5906

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