GENERAL INFO

Title: 000116366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Br 3 O 4
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: -764.692751414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0468 -2.4040 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8204 -117.5872 -144.1466 0.0053 -0.0013 5.5425

JOB |

Energies

Energy Value Units
SCF Done: -764.692783045 Eh
Zero-point correction 0.174595 Eh
Thermal correction to Energy 0.194627 Eh
Thermal correction to Enthalpy 0.195571 Eh
Thermal correction to Gibbs Free Energy 0.120740 Eh
Sum of electronic and zero-point Energies -764.518188 Eh
Sum of electronic and thermal Energies -764.498156 Eh
Sum of electronic and thermal Enthalpies -764.497212 Eh
Sum of electronic and thermal Free Energies -764.572043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.1763 -2.3981 2.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8223 -116.7148 -145.2154 0.0053 0.0005 -3.4934

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