GENERAL INFO

Title: 000006415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 Br 3 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: -267.101640268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1996 -1.2592 0.0533 1.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2667 -69.7392 -65.7887 5.4319 -0.2171 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -267.101662272 Eh
Zero-point correction 0.029493 Eh
Thermal correction to Energy 0.038049 Eh
Thermal correction to Enthalpy 0.038994 Eh
Thermal correction to Gibbs Free Energy -0.007738 Eh
Sum of electronic and zero-point Energies -267.072169 Eh
Sum of electronic and thermal Energies -267.063613 Eh
Sum of electronic and thermal Enthalpies -267.062669 Eh
Sum of electronic and thermal Free Energies -267.109400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4575 -0.0050 0.9506 1.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2382 -65.7933 -63.0914 0.0167 7.5595 -0.0073

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