GENERAL INFO

Title: 000240138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Br2O4
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: -677.011132763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -4.0335 0.0029 4.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8070 -112.9190 -105.1478 0.0201 11.3117 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -677.011169908 Eh
Zero-point correction 0.201357 Eh
Thermal correction to Energy 0.216998 Eh
Thermal correction to Enthalpy 0.217942 Eh
Thermal correction to Gibbs Free Energy 0.151828 Eh
Sum of electronic and zero-point Energies -676.809813 Eh
Sum of electronic and thermal Energies -676.794172 Eh
Sum of electronic and thermal Enthalpies -676.793228 Eh
Sum of electronic and thermal Free Energies -676.859342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 4.0337 -0.0006 4.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5055 -112.2323 -99.4461 0.0023 -11.4745 0.0003

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