GENERAL INFO

Title: 000042323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 2 O 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: -1494.47427268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1805 0.1165 0.5617 0.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7198 -159.5874 -150.6640 -5.6575 3.1437 0.5221

JOB |

Energies

Energy Value Units
SCF Done: -1494.47423282 Eh
Zero-point correction 0.388477 Eh
Thermal correction to Energy 0.412690 Eh
Thermal correction to Enthalpy 0.413634 Eh
Thermal correction to Gibbs Free Energy 0.330155 Eh
Sum of electronic and zero-point Energies -1494.085756 Eh
Sum of electronic and thermal Energies -1494.061543 Eh
Sum of electronic and thermal Enthalpies -1494.060599 Eh
Sum of electronic and thermal Free Energies -1494.144078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1525 0.0140 0.5813 0.6012

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3052 -157.3627 -150.3895 -7.6785 2.1362 -1.4970

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