GENERAL INFO

Title: 000004420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 2 Cl 2 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: -1744.80376996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3996 0.5786 2.9722 3.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7436 -107.9856 -120.4153 -0.2963 -11.3022 -0.2267

JOB |

Energies

Energy Value Units
SCF Done: -1744.80369719 Eh
Zero-point correction 0.116414 Eh
Thermal correction to Energy 0.134559 Eh
Thermal correction to Enthalpy 0.135503 Eh
Thermal correction to Gibbs Free Energy 0.065495 Eh
Sum of electronic and zero-point Energies -1744.687283 Eh
Sum of electronic and thermal Energies -1744.669138 Eh
Sum of electronic and thermal Enthalpies -1744.668194 Eh
Sum of electronic and thermal Free Energies -1744.738203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7385 0.2665 2.8344 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2877 -108.1400 -122.5276 1.3287 13.1151 -1.6135

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