GENERAL INFO

Title: 000279189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11Br2N2O2P
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: -1090.82099720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5065 -4.5096 2.7403 5.3012

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5223 -128.8632 -138.6913 -4.6463 -18.1428 6.8728

JOB |

Energies

Energy Value Units
SCF Done: -1090.82100328 Eh
Zero-point correction 0.209094 Eh
Thermal correction to Energy 0.229007 Eh
Thermal correction to Enthalpy 0.229951 Eh
Thermal correction to Gibbs Free Energy 0.158831 Eh
Sum of electronic and zero-point Energies -1090.611909 Eh
Sum of electronic and thermal Energies -1090.591996 Eh
Sum of electronic and thermal Enthalpies -1090.591052 Eh
Sum of electronic and thermal Free Energies -1090.662172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7760 -1.9393 -4.8729 5.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9281 -138.5607 -136.1928 14.3158 2.8184 -7.7773

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