GENERAL INFO

Title: 000265928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12Br2O4
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: -638.957927867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 -3.4772 -0.0486 3.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4015 -108.9023 -97.3664 -0.1219 11.6690 -0.1464

JOB |

Energies

Energy Value Units
SCF Done: -638.957961001 Eh
Zero-point correction 0.193160 Eh
Thermal correction to Energy 0.210236 Eh
Thermal correction to Enthalpy 0.211180 Eh
Thermal correction to Gibbs Free Energy 0.140136 Eh
Sum of electronic and zero-point Energies -638.764801 Eh
Sum of electronic and thermal Energies -638.747725 Eh
Sum of electronic and thermal Enthalpies -638.746781 Eh
Sum of electronic and thermal Free Energies -638.817825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0070 0.0093 3.4775 3.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0185 -92.7510 -109.9471 10.9235 -0.0579 -0.0541

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