GENERAL INFO

Title: 000045942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Br 4 O 1
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: -511.565147431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8052 3.4750 -0.0048 3.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9820 -114.6329 -127.2811 -0.4587 -0.0313 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -511.565057257 Eh
Zero-point correction 0.107574 Eh
Thermal correction to Energy 0.121075 Eh
Thermal correction to Enthalpy 0.122019 Eh
Thermal correction to Gibbs Free Energy 0.064384 Eh
Sum of electronic and zero-point Energies -511.457483 Eh
Sum of electronic and thermal Energies -511.443982 Eh
Sum of electronic and thermal Enthalpies -511.443038 Eh
Sum of electronic and thermal Free Energies -511.500673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9548 -2.9834 0.0108 3.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1942 -112.8953 -127.2805 3.1179 0.0307 -0.0515

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