GENERAL INFO

Title: 000009421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 Cl 1 N 3 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: -1592.36089365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8792 -3.1779 -1.5240 6.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5989 -174.6749 -175.8464 -5.5146 -0.3999 0.5435

JOB |

Energies

Energy Value Units
SCF Done: -1592.36088553 Eh
Zero-point correction 0.482983 Eh
Thermal correction to Energy 0.510939 Eh
Thermal correction to Enthalpy 0.511883 Eh
Thermal correction to Gibbs Free Energy 0.423044 Eh
Sum of electronic and zero-point Energies -1591.877903 Eh
Sum of electronic and thermal Energies -1591.849947 Eh
Sum of electronic and thermal Enthalpies -1591.849002 Eh
Sum of electronic and thermal Free Energies -1591.937841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0699 -2.9514 1.3488 6.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5372 -174.3673 -175.8664 5.3941 0.1613 -0.7488

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