GENERAL INFO

Title: 000054404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 Cl 1 N 2 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: -1687.37887340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0429 -1.2965 -1.0004 2.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1666 -166.9390 -189.5397 8.0626 13.4859 3.4102

JOB |

Energies

Energy Value Units
SCF Done: -1687.37878260 Eh
Zero-point correction 0.472941 Eh
Thermal correction to Energy 0.502494 Eh
Thermal correction to Enthalpy 0.503438 Eh
Thermal correction to Gibbs Free Energy 0.409249 Eh
Sum of electronic and zero-point Energies -1686.905842 Eh
Sum of electronic and thermal Energies -1686.876289 Eh
Sum of electronic and thermal Enthalpies -1686.875344 Eh
Sum of electronic and thermal Free Energies -1686.969533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0430 1.2917 1.0054 2.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5170 -170.4381 -183.5141 -4.6959 -17.5985 6.3271

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