GENERAL INFO

Title: 000131422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 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: -1553.54857901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4165 2.1535 1.3927 5.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9042 -138.5635 -156.5443 -0.1319 6.2281 8.9816

JOB |

Energies

Energy Value Units
SCF Done: -1553.54858589 Eh
Zero-point correction 0.405396 Eh
Thermal correction to Energy 0.430107 Eh
Thermal correction to Enthalpy 0.431052 Eh
Thermal correction to Gibbs Free Energy 0.348754 Eh
Sum of electronic and zero-point Energies -1553.143190 Eh
Sum of electronic and thermal Energies -1553.118478 Eh
Sum of electronic and thermal Enthalpies -1553.117534 Eh
Sum of electronic and thermal Free Energies -1553.199832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4175 -2.2186 1.2839 5.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0932 -138.4548 -155.9354 -0.9058 -5.8478 -9.1886

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