GENERAL INFO

Title: 000030565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Br 1 Cl 2 O 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: -1631.08937623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 -0.6391 2.2755 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0300 -163.5624 -140.9152 7.3172 6.9631 -1.1910

JOB |

Energies

Energy Value Units
SCF Done: -1631.08934451 Eh
Zero-point correction 0.352135 Eh
Thermal correction to Energy 0.375615 Eh
Thermal correction to Enthalpy 0.376560 Eh
Thermal correction to Gibbs Free Energy 0.293877 Eh
Sum of electronic and zero-point Energies -1630.737209 Eh
Sum of electronic and thermal Energies -1630.713729 Eh
Sum of electronic and thermal Enthalpies -1630.712785 Eh
Sum of electronic and thermal Free Energies -1630.795468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4822 -0.2026 -2.3658 2.4229

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3852 -160.0560 -140.9817 -11.2568 3.9244 -3.1903

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