GENERAL INFO

Title: 000045521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 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: -1440.35572922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9592 0.0855 -2.6649 5.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8872 -137.9342 -146.2519 10.6175 0.9135 -10.1681

JOB |

Energies

Energy Value Units
SCF Done: -1440.35563297 Eh
Zero-point correction 0.393946 Eh
Thermal correction to Energy 0.417859 Eh
Thermal correction to Enthalpy 0.418803 Eh
Thermal correction to Gibbs Free Energy 0.337426 Eh
Sum of electronic and zero-point Energies -1439.961687 Eh
Sum of electronic and thermal Energies -1439.937774 Eh
Sum of electronic and thermal Enthalpies -1439.936830 Eh
Sum of electronic and thermal Free Energies -1440.018207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0509 -0.1818 2.4818 5.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3119 -137.9231 -145.1386 -9.9816 0.4852 -9.9481

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