GENERAL INFO

Title: 000156247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Br 2 Cl 1 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: -1145.24918373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4831 1.3416 2.7948 4.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6712 -138.6176 -143.7514 10.6299 6.0341 -4.4592

JOB |

Energies

Energy Value Units
SCF Done: -1145.24930657 Eh
Zero-point correction 0.324797 Eh
Thermal correction to Energy 0.345735 Eh
Thermal correction to Enthalpy 0.346680 Eh
Thermal correction to Gibbs Free Energy 0.275134 Eh
Sum of electronic and zero-point Energies -1144.924510 Eh
Sum of electronic and thermal Energies -1144.903571 Eh
Sum of electronic and thermal Enthalpies -1144.902627 Eh
Sum of electronic and thermal Free Energies -1144.974172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9929 -0.1899 2.3995 4.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3533 -135.6428 -143.1327 7.7933 -4.8717 1.1034

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