GENERAL INFO

Title: 000069427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Br 2 O 4
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: -599.682463208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 4.7856 -0.0001 4.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7723 -88.6008 -102.4510 0.0015 8.9445 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -599.682457769 Eh
Zero-point correction 0.163393 Eh
Thermal correction to Energy 0.179787 Eh
Thermal correction to Enthalpy 0.180731 Eh
Thermal correction to Gibbs Free Energy 0.115385 Eh
Sum of electronic and zero-point Energies -599.519064 Eh
Sum of electronic and thermal Energies -599.502671 Eh
Sum of electronic and thermal Enthalpies -599.501727 Eh
Sum of electronic and thermal Free Energies -599.567073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7853 0.0000 0.0000 4.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3855 -80.1900 -106.0367 0.0000 -0.0002 0.4442

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