GENERAL INFO

Title: 000039506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 3 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: -576.094613216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1686 -0.2264 -1.8716 2.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7066 -116.8372 -120.1778 -12.4274 -2.2674 1.2455

JOB |

Energies

Energy Value Units
SCF Done: -576.094639904 Eh
Zero-point correction 0.151043 Eh
Thermal correction to Energy 0.165892 Eh
Thermal correction to Enthalpy 0.166836 Eh
Thermal correction to Gibbs Free Energy 0.104249 Eh
Sum of electronic and zero-point Energies -575.943597 Eh
Sum of electronic and thermal Energies -575.928748 Eh
Sum of electronic and thermal Enthalpies -575.927804 Eh
Sum of electronic and thermal Free Energies -575.990391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7839 1.4108 1.7558 2.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3387 -110.3990 -119.5480 12.2188 -0.5100 0.4778

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