GENERAL INFO

Title: 000183151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Br 7 O 2
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: -701.114575660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0106 0.6886 0.0000 0.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4962 -176.8823 -186.1220 1.4597 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -701.114548594 Eh
Zero-point correction 0.091873 Eh
Thermal correction to Energy 0.113232 Eh
Thermal correction to Enthalpy 0.114176 Eh
Thermal correction to Gibbs Free Energy 0.034755 Eh
Sum of electronic and zero-point Energies -701.022676 Eh
Sum of electronic and thermal Energies -701.001316 Eh
Sum of electronic and thermal Enthalpies -701.000372 Eh
Sum of electronic and thermal Free Energies -701.079794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0320 0.6873 0.0000 0.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5895 -176.5383 -186.1215 -1.3526 -0.0002 0.0005

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