GENERAL INFO

Title: 000106043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 Cl 4 N 1 O 3
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: -2897.26716183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8791 5.9602 -2.0366 6.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2653 -208.3173 -201.2377 4.9545 -1.9295 5.5810

JOB |

Energies

Energy Value Units
SCF Done: -2897.26719049 Eh
Zero-point correction 0.433315 Eh
Thermal correction to Energy 0.466134 Eh
Thermal correction to Enthalpy 0.467078 Eh
Thermal correction to Gibbs Free Energy 0.362809 Eh
Sum of electronic and zero-point Energies -2896.833875 Eh
Sum of electronic and thermal Energies -2896.801057 Eh
Sum of electronic and thermal Enthalpies -2896.800113 Eh
Sum of electronic and thermal Free Energies -2896.904382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3991 3.9778 -2.2966 6.3600

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6583 -205.4929 -202.1848 -5.4247 1.4354 6.0174

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