GENERAL INFO

Title: 000118216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 5 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: -488.678304529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8154 0.9982 2.4079 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3697 -132.7631 -133.7690 2.3263 5.1542 0.1627

JOB |

Energies

Energy Value Units
SCF Done: -488.678288882 Eh
Zero-point correction 0.135888 Eh
Thermal correction to Energy 0.152991 Eh
Thermal correction to Enthalpy 0.153935 Eh
Thermal correction to Gibbs Free Energy 0.083653 Eh
Sum of electronic and zero-point Energies -488.542401 Eh
Sum of electronic and thermal Energies -488.525298 Eh
Sum of electronic and thermal Enthalpies -488.524354 Eh
Sum of electronic and thermal Free Energies -488.594636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8543 -0.9963 2.3625 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2296 -132.6689 -133.4249 1.7647 -3.8396 -0.3414

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