GENERAL INFO

Title: 000019171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 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: -1290.09159926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6929 -2.2554 -1.3643 3.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1086 -143.4173 -132.8745 7.2064 9.1367 -0.6202

JOB |

Energies

Energy Value Units
SCF Done: -1290.09155252 Eh
Zero-point correction 0.387113 Eh
Thermal correction to Energy 0.408163 Eh
Thermal correction to Enthalpy 0.409107 Eh
Thermal correction to Gibbs Free Energy 0.334830 Eh
Sum of electronic and zero-point Energies -1289.704440 Eh
Sum of electronic and thermal Energies -1289.683390 Eh
Sum of electronic and thermal Enthalpies -1289.682446 Eh
Sum of electronic and thermal Free Energies -1289.756722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7599 -0.8439 1.2199 3.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3941 -131.9829 -132.5702 -6.2367 6.6145 -5.5978

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