GENERAL INFO

Title: 000187754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 Cl 1 N 2 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: -1421.74347094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7096 2.2943 -3.4934 4.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9724 -151.3117 -149.7088 -14.4354 0.5262 7.2214

JOB |

Energies

Energy Value Units
SCF Done: -1421.74344857 Eh
Zero-point correction 0.429829 Eh
Thermal correction to Energy 0.453016 Eh
Thermal correction to Enthalpy 0.453960 Eh
Thermal correction to Gibbs Free Energy 0.377603 Eh
Sum of electronic and zero-point Energies -1421.313619 Eh
Sum of electronic and thermal Energies -1421.290433 Eh
Sum of electronic and thermal Enthalpies -1421.289488 Eh
Sum of electronic and thermal Free Energies -1421.365846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4957 3.7151 -2.1843 4.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4898 -153.1259 -149.3180 15.7562 -2.7505 -2.6236

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