GENERAL INFO

Title: 000126124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Br 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: -733.594227334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7319 -0.6343 -1.9978 2.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8683 -67.5187 -63.8947 -4.6035 1.5896 6.3746

JOB |

Energies

Energy Value Units
SCF Done: -733.594226008 Eh
Zero-point correction 0.066752 Eh
Thermal correction to Energy 0.077394 Eh
Thermal correction to Enthalpy 0.078339 Eh
Thermal correction to Gibbs Free Energy 0.027913 Eh
Sum of electronic and zero-point Energies -733.527474 Eh
Sum of electronic and thermal Energies -733.516832 Eh
Sum of electronic and thermal Enthalpies -733.515887 Eh
Sum of electronic and thermal Free Energies -733.566313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4504 -1.9407 -1.2343 2.7191

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1282 -59.9069 -70.3265 -1.1256 6.9051 1.5302

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