GENERAL INFO

Title: 000032120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 Cl 1 N 2
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: -1464.30666254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5249 -0.2174 -0.5478 2.5927

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1676 -160.9079 -158.6026 -10.4593 3.2181 4.3591

JOB |

Energies

Energy Value Units
SCF Done: -1464.30653456 Eh
Zero-point correction 0.506785 Eh
Thermal correction to Energy 0.534381 Eh
Thermal correction to Enthalpy 0.535325 Eh
Thermal correction to Gibbs Free Energy 0.442865 Eh
Sum of electronic and zero-point Energies -1463.799749 Eh
Sum of electronic and thermal Energies -1463.772153 Eh
Sum of electronic and thermal Enthalpies -1463.771209 Eh
Sum of electronic and thermal Free Energies -1463.863670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4798 -0.6779 0.3321 2.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0474 -159.5004 -160.0292 2.4901 10.4355 -3.9081

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