GENERAL INFO

Title: 000218565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Br4O4P
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: -930.114251565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0959 -0.6240 -3.7636 4.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1082 -121.8043 -142.5499 0.5395 -8.3658 -5.0823

JOB |

Energies

Energy Value Units
SCF Done: -930.114335223 Eh
Zero-point correction 0.171131 Eh
Thermal correction to Energy 0.191539 Eh
Thermal correction to Enthalpy 0.192484 Eh
Thermal correction to Gibbs Free Energy 0.116398 Eh
Sum of electronic and zero-point Energies -929.943204 Eh
Sum of electronic and thermal Energies -929.922796 Eh
Sum of electronic and thermal Enthalpies -929.921852 Eh
Sum of electronic and thermal Free Energies -929.997937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7490 1.4008 4.3719 4.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0922 -124.6248 -135.5402 4.9648 14.6524 -8.2996

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