GENERAL INFO

Title: 000279224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Br2OP
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: -869.432240758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0277 -3.4467 -1.1551 3.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9931 -127.2265 -113.7696 3.3205 -6.0572 -3.6016

JOB |

Energies

Energy Value Units
SCF Done: -869.432295550 Eh
Zero-point correction 0.212702 Eh
Thermal correction to Energy 0.228261 Eh
Thermal correction to Enthalpy 0.229205 Eh
Thermal correction to Gibbs Free Energy 0.166109 Eh
Sum of electronic and zero-point Energies -869.219594 Eh
Sum of electronic and thermal Energies -869.204034 Eh
Sum of electronic and thermal Enthalpies -869.203090 Eh
Sum of electronic and thermal Free Energies -869.266186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2682 3.3810 -1.3070 3.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1192 -127.1176 -113.3746 1.1230 7.1970 5.4709

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