GENERAL INFO

Title: 000158528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 N 2 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: -1419.28954852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6809 3.7344 2.7736 4.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9081 -142.0015 -163.4111 -13.3604 -1.6647 -0.4976

JOB |

Energies

Energy Value Units
SCF Done: -1419.28946840 Eh
Zero-point correction 0.386584 Eh
Thermal correction to Energy 0.408313 Eh
Thermal correction to Enthalpy 0.409258 Eh
Thermal correction to Gibbs Free Energy 0.331054 Eh
Sum of electronic and zero-point Energies -1418.902884 Eh
Sum of electronic and thermal Energies -1418.881155 Eh
Sum of electronic and thermal Enthalpies -1418.880211 Eh
Sum of electronic and thermal Free Energies -1418.958414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8812 3.9602 -2.3766 4.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7009 -143.3951 -162.3864 13.2087 0.0426 2.2499

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