GENERAL INFO

Title: 000038141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1513.85499634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 0.7674 -2.4133 2.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3051 -152.8495 -155.1178 -8.4511 9.1127 -7.1570

JOB |

Energies

Energy Value Units
SCF Done: -1513.85488254 Eh
Zero-point correction 0.429200 Eh
Thermal correction to Energy 0.455009 Eh
Thermal correction to Enthalpy 0.455953 Eh
Thermal correction to Gibbs Free Energy 0.369406 Eh
Sum of electronic and zero-point Energies -1513.425683 Eh
Sum of electronic and thermal Energies -1513.399874 Eh
Sum of electronic and thermal Enthalpies -1513.398929 Eh
Sum of electronic and thermal Free Energies -1513.485476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8640 -1.4181 2.0887 2.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3280 -149.3101 -158.3255 9.0196 -6.1003 -5.2521

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