GENERAL INFO

Title: 000110966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 Br 3 Cl 3 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: -2413.25894666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7411 0.0687 -4.4568 4.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3881 -163.9839 -189.5244 4.4591 4.3920 2.2962

JOB |

Energies

Energy Value Units
SCF Done: -2413.25881763 Eh
Zero-point correction 0.240368 Eh
Thermal correction to Energy 0.266474 Eh
Thermal correction to Enthalpy 0.267418 Eh
Thermal correction to Gibbs Free Energy 0.172018 Eh
Sum of electronic and zero-point Energies -2413.018450 Eh
Sum of electronic and thermal Energies -2412.992344 Eh
Sum of electronic and thermal Enthalpies -2412.991400 Eh
Sum of electronic and thermal Free Energies -2413.086800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4536 1.7794 -4.4199 4.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5623 -176.8434 -183.6054 2.3414 5.6807 -3.8469

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