GENERAL INFO

Title: 000100507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 3 Cl 1 O 4 P 1
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: -1527.71391171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4891 -1.7599 0.2433 3.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2134 -160.6036 -140.8726 -5.8014 3.2897 6.5348

JOB |

Energies

Energy Value Units
SCF Done: -1527.71393200 Eh
Zero-point correction 0.172147 Eh
Thermal correction to Energy 0.195112 Eh
Thermal correction to Enthalpy 0.196056 Eh
Thermal correction to Gibbs Free Energy 0.113954 Eh
Sum of electronic and zero-point Energies -1527.541785 Eh
Sum of electronic and thermal Energies -1527.518820 Eh
Sum of electronic and thermal Enthalpies -1527.517876 Eh
Sum of electronic and thermal Free Energies -1527.599978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5374 0.4075 1.6560 3.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1981 -139.2635 -162.2621 0.9100 -5.9609 -2.5257

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