GENERAL INFO

Title: 000124946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 Cl 2 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: -2092.71207052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3040 0.2152 1.0893 1.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.8797 -182.7881 -201.2247 -0.5799 -24.7420 4.1142

JOB |

Energies

Energy Value Units
SCF Done: -2092.71210753 Eh
Zero-point correction 0.476866 Eh
Thermal correction to Energy 0.504469 Eh
Thermal correction to Enthalpy 0.505414 Eh
Thermal correction to Gibbs Free Energy 0.416363 Eh
Sum of electronic and zero-point Energies -2092.235241 Eh
Sum of electronic and thermal Energies -2092.207638 Eh
Sum of electronic and thermal Enthalpies -2092.206694 Eh
Sum of electronic and thermal Free Energies -2092.295745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3199 -1.0335 -0.3918 1.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.1557 -201.0091 -182.1627 -24.4710 -5.5693 0.6366

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