GENERAL INFO

Title: 000165108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 2 Cl 1 O 4 P 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: -1363.95754895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4517 0.8754 -0.3858 2.6317

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7452 -107.1599 -134.5242 -0.3512 1.2012 12.8215

JOB |

Energies

Energy Value Units
SCF Done: -1363.95748952 Eh
Zero-point correction 0.185127 Eh
Thermal correction to Energy 0.203630 Eh
Thermal correction to Enthalpy 0.204574 Eh
Thermal correction to Gibbs Free Energy 0.129984 Eh
Sum of electronic and zero-point Energies -1363.772363 Eh
Sum of electronic and thermal Energies -1363.753859 Eh
Sum of electronic and thermal Enthalpies -1363.752915 Eh
Sum of electronic and thermal Free Energies -1363.827505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5369 0.5119 -0.4688 2.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7451 -113.0206 -129.7227 -0.4004 2.5320 16.9751

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