GENERAL INFO

Title: 000218562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Br2O4P
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: -824.830125257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4773 -1.8797 -2.6366 3.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3225 -86.4880 -89.2013 -6.7807 -7.4644 -6.5344

JOB |

Energies

Energy Value Units
SCF Done: -824.830118499 Eh
Zero-point correction 0.113037 Eh
Thermal correction to Energy 0.128303 Eh
Thermal correction to Enthalpy 0.129247 Eh
Thermal correction to Gibbs Free Energy 0.065592 Eh
Sum of electronic and zero-point Energies -824.717081 Eh
Sum of electronic and thermal Energies -824.701815 Eh
Sum of electronic and thermal Enthalpies -824.700871 Eh
Sum of electronic and thermal Free Energies -824.764527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4933 2.8102 1.5935 3.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6948 -93.2774 -83.2379 -12.2735 -6.0445 -5.1954

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