GENERAL INFO

Title: 000290135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Br2ClOP
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: -1368.06198202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2325 3.1163 -0.4612 3.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7676 -149.0443 -127.1453 12.2796 1.6389 -4.6452

JOB |

Energies

Energy Value Units
SCF Done: -1368.06189511 Eh
Zero-point correction 0.230842 Eh
Thermal correction to Energy 0.248335 Eh
Thermal correction to Enthalpy 0.249279 Eh
Thermal correction to Gibbs Free Energy 0.180492 Eh
Sum of electronic and zero-point Energies -1367.831053 Eh
Sum of electronic and thermal Energies -1367.813560 Eh
Sum of electronic and thermal Enthalpies -1367.812616 Eh
Sum of electronic and thermal Free Energies -1367.881403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 3.0178 -0.8953 3.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5087 -151.5354 -126.2478 8.8721 -0.1437 -0.5415

Report data Creative Commons License
This HTML file Creative Commons License