GENERAL INFO

Title: 000279208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Br2O2P
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: -1058.75686948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6708 -4.4125 -1.1979 4.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3920 -134.0549 -147.0043 8.0164 -7.5907 -5.4760

JOB |

Energies

Energy Value Units
SCF Done: -1058.75689556 Eh
Zero-point correction 0.233606 Eh
Thermal correction to Energy 0.252472 Eh
Thermal correction to Enthalpy 0.253416 Eh
Thermal correction to Gibbs Free Energy 0.183218 Eh
Sum of electronic and zero-point Energies -1058.523289 Eh
Sum of electronic and thermal Energies -1058.504424 Eh
Sum of electronic and thermal Enthalpies -1058.503480 Eh
Sum of electronic and thermal Free Energies -1058.573678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8720 0.8725 4.1338 4.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3862 -134.2128 -135.3835 -18.6468 0.6818 -0.7133

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