GENERAL INFO

Title: 000047606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Cl 2 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: -1846.91342199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1397 1.1911 -0.9015 3.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4109 -160.8512 -159.3873 3.0982 0.7004 1.9641

JOB |

Energies

Energy Value Units
SCF Done: -1846.91341806 Eh
Zero-point correction 0.414377 Eh
Thermal correction to Energy 0.438912 Eh
Thermal correction to Enthalpy 0.439856 Eh
Thermal correction to Gibbs Free Energy 0.361207 Eh
Sum of electronic and zero-point Energies -1846.499041 Eh
Sum of electronic and thermal Energies -1846.474506 Eh
Sum of electronic and thermal Enthalpies -1846.473562 Eh
Sum of electronic and thermal Free Energies -1846.552211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1360 -1.2147 0.8828 3.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8538 -160.7102 -159.4129 -3.5459 -0.4886 2.0093

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