GENERAL INFO

Title: 000202896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 Cl 3 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: -2383.57308325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 -3.2180 -1.0069 3.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.5882 -164.1161 -193.8772 0.4241 -5.4011 -5.8746

JOB |

Energies

Energy Value Units
SCF Done: -2383.57309123 Eh
Zero-point correction 0.432241 Eh
Thermal correction to Energy 0.462498 Eh
Thermal correction to Enthalpy 0.463443 Eh
Thermal correction to Gibbs Free Energy 0.369580 Eh
Sum of electronic and zero-point Energies -2383.140851 Eh
Sum of electronic and thermal Energies -2383.110593 Eh
Sum of electronic and thermal Enthalpies -2383.109649 Eh
Sum of electronic and thermal Free Energies -2383.203511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7793 3.2882 -0.2994 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9304 -172.0005 -186.4983 -1.5709 6.0795 -13.4626

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