GENERAL INFO

Title: 000115890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 3 O 3
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: -534.895520587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0929 -2.2837 0.0008 3.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3568 -105.7438 -102.3054 10.4933 0.0194 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -534.895509586 Eh
Zero-point correction 0.106871 Eh
Thermal correction to Energy 0.119831 Eh
Thermal correction to Enthalpy 0.120775 Eh
Thermal correction to Gibbs Free Energy 0.063222 Eh
Sum of electronic and zero-point Energies -534.788639 Eh
Sum of electronic and thermal Energies -534.775679 Eh
Sum of electronic and thermal Enthalpies -534.774734 Eh
Sum of electronic and thermal Free Energies -534.832288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0316 -2.3386 0.0005 3.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2970 -106.3960 -102.3050 -14.1708 0.0250 0.0015

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