GENERAL INFO

Title: 000100322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -713.825089786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8878 0.4753 1.9720 8.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9151 -114.6640 -114.2122 -9.6766 3.0517 5.1342

JOB |

Energies

Energy Value Units
SCF Done: -713.825076835 Eh
Zero-point correction 0.181299 Eh
Thermal correction to Energy 0.198444 Eh
Thermal correction to Enthalpy 0.199389 Eh
Thermal correction to Gibbs Free Energy 0.132373 Eh
Sum of electronic and zero-point Energies -713.643778 Eh
Sum of electronic and thermal Energies -713.626632 Eh
Sum of electronic and thermal Enthalpies -713.625688 Eh
Sum of electronic and thermal Free Energies -713.692704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6789 -2.3945 -1.2813 8.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9361 -109.7956 -119.5222 2.1385 -8.4030 2.9466

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