GENERAL INFO

Title: 000224160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8Br2O4
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: -560.433082370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6029 -1.8574 -2.2423 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7792 -84.1022 -90.4138 5.9321 -2.2274 -2.3535

JOB |

Energies

Energy Value Units
SCF Done: -560.433087307 Eh
Zero-point correction 0.136671 Eh
Thermal correction to Energy 0.151547 Eh
Thermal correction to Enthalpy 0.152491 Eh
Thermal correction to Gibbs Free Energy 0.090412 Eh
Sum of electronic and zero-point Energies -560.296416 Eh
Sum of electronic and thermal Energies -560.281541 Eh
Sum of electronic and thermal Enthalpies -560.280596 Eh
Sum of electronic and thermal Free Energies -560.342676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8469 2.3089 -2.5520 3.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6669 -83.0771 -89.7947 1.4972 5.0546 0.3876

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