GENERAL INFO

Title: 000013483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9995
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: -1440.37473126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 -0.2310 4.6152 5.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1950 -133.4621 -156.8862 6.2681 2.7547 -1.7968

JOB |

Energies

Energy Value Units
SCF Done: -1440.37478478 Eh
Zero-point correction 0.391796 Eh
Thermal correction to Energy 0.416645 Eh
Thermal correction to Enthalpy 0.417589 Eh
Thermal correction to Gibbs Free Energy 0.332237 Eh
Sum of electronic and zero-point Energies -1439.982989 Eh
Sum of electronic and thermal Energies -1439.958140 Eh
Sum of electronic and thermal Enthalpies -1439.957195 Eh
Sum of electronic and thermal Free Energies -1440.042548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5338 -0.2613 -4.3741 5.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6998 -134.9227 -155.0273 -6.9239 4.6158 0.1769

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