GENERAL INFO

Title: 000115798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 Br 2 Cl 3 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: -2517.05302210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8212 -1.6512 3.5026 4.7910

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0260 -170.7416 -191.3554 -3.4525 6.0743 11.4033

JOB |

Energies

Energy Value Units
SCF Done: -2517.05287150 Eh
Zero-point correction 0.314932 Eh
Thermal correction to Energy 0.341716 Eh
Thermal correction to Enthalpy 0.342660 Eh
Thermal correction to Gibbs Free Energy 0.250256 Eh
Sum of electronic and zero-point Energies -2516.737940 Eh
Sum of electronic and thermal Energies -2516.711156 Eh
Sum of electronic and thermal Enthalpies -2516.710212 Eh
Sum of electronic and thermal Free Energies -2516.802615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3092 -0.8011 3.3710 4.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6635 -169.4920 -190.0072 -2.5163 -3.8017 8.8282

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