GENERAL INFO

Title: 000151915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -533.732494207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6384 0.8647 1.3192 1.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7140 -91.5011 -107.7523 -0.3248 -6.7406 1.4514

JOB |

Energies

Energy Value Units
SCF Done: -533.732491939 Eh
Zero-point correction 0.084618 Eh
Thermal correction to Energy 0.098006 Eh
Thermal correction to Enthalpy 0.098950 Eh
Thermal correction to Gibbs Free Energy 0.040772 Eh
Sum of electronic and zero-point Energies -533.647874 Eh
Sum of electronic and thermal Energies -533.634486 Eh
Sum of electronic and thermal Enthalpies -533.633542 Eh
Sum of electronic and thermal Free Energies -533.691720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6648 0.8360 1.3248 1.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1952 -91.3680 -107.8735 -0.6618 -7.0385 1.7350

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