GENERAL INFO

Title: 000180484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Br 2 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: -714.801199337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1092 4.8711 1.7143 5.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7806 -122.1600 -117.5006 -17.2811 8.9316 0.3475

JOB |

Energies

Energy Value Units
SCF Done: -714.801241445 Eh
Zero-point correction 0.188633 Eh
Thermal correction to Energy 0.206289 Eh
Thermal correction to Enthalpy 0.207233 Eh
Thermal correction to Gibbs Free Energy 0.141025 Eh
Sum of electronic and zero-point Energies -714.612609 Eh
Sum of electronic and thermal Energies -714.594952 Eh
Sum of electronic and thermal Enthalpies -714.594008 Eh
Sum of electronic and thermal Free Energies -714.660216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7797 -4.8725 1.8844 5.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2405 -119.2214 -117.3544 -22.4117 -6.8761 0.4504

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