GENERAL INFO

Title: 000014410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 10 O 1
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: -665.471452594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 -0.0006 -0.5359 0.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.8438 -218.3239 -220.0142 -2.3231 0.0018 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -665.471439727 Eh
Zero-point correction 0.078154 Eh
Thermal correction to Energy 0.104391 Eh
Thermal correction to Enthalpy 0.105336 Eh
Thermal correction to Gibbs Free Energy 0.011990 Eh
Sum of electronic and zero-point Energies -665.393285 Eh
Sum of electronic and thermal Energies -665.367048 Eh
Sum of electronic and thermal Enthalpies -665.366104 Eh
Sum of electronic and thermal Free Energies -665.459449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 0.0017 -0.5360 0.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9366 -218.2315 -220.1313 -2.3707 -0.0058 -0.0104

Report data Creative Commons License
This HTML file Creative Commons License