GENERAL INFO

Title: 000180447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 Br 1 Cl 1 O 2
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: -1405.03982656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8374 -1.5960 1.8362 2.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2200 -182.6797 -165.2596 -4.4193 7.5818 0.4505

JOB |

Energies

Energy Value Units
SCF Done: -1405.03967736 Eh
Zero-point correction 0.498245 Eh
Thermal correction to Energy 0.526773 Eh
Thermal correction to Enthalpy 0.527717 Eh
Thermal correction to Gibbs Free Energy 0.436835 Eh
Sum of electronic and zero-point Energies -1404.541433 Eh
Sum of electronic and thermal Energies -1404.512905 Eh
Sum of electronic and thermal Enthalpies -1404.511961 Eh
Sum of electronic and thermal Free Energies -1404.602842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8947 1.8250 -1.5767 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9802 -182.4314 -165.5278 6.4346 -8.6024 -1.6779

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