GENERAL INFO

Title: 000053946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1593.55607653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4191 -1.2352 -4.1257 4.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8417 -175.3464 -173.2529 13.3907 9.3787 -13.4475

JOB |

Energies

Energy Value Units
SCF Done: -1593.55602257 Eh
Zero-point correction 0.503403 Eh
Thermal correction to Energy 0.533082 Eh
Thermal correction to Enthalpy 0.534026 Eh
Thermal correction to Gibbs Free Energy 0.437430 Eh
Sum of electronic and zero-point Energies -1593.052619 Eh
Sum of electronic and thermal Energies -1593.022941 Eh
Sum of electronic and thermal Enthalpies -1593.021997 Eh
Sum of electronic and thermal Free Energies -1593.118593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8654 0.5291 3.9882 4.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9837 -167.8026 -170.8074 -11.6031 -11.2423 -9.4893

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