GENERAL INFO

Title: 000218563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11Br2O4P
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: -903.347241956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4479 -0.7508 -3.2509 3.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1814 -95.1888 -102.9403 -7.3144 -6.2635 -5.6940

JOB |

Energies

Energy Value Units
SCF Done: -903.347221223 Eh
Zero-point correction 0.169194 Eh
Thermal correction to Energy 0.186917 Eh
Thermal correction to Enthalpy 0.187862 Eh
Thermal correction to Gibbs Free Energy 0.117708 Eh
Sum of electronic and zero-point Energies -903.178027 Eh
Sum of electronic and thermal Energies -903.160304 Eh
Sum of electronic and thermal Enthalpies -903.159360 Eh
Sum of electronic and thermal Free Energies -903.229513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9304 0.8380 2.9671 3.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9802 -93.1208 -106.3227 -3.6809 -11.3340 -5.7145

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