GENERAL INFO

Title: 000260309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25ClN2O2
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: -1609.82388468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7692 -0.6944 -0.5791 2.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6510 -176.1612 -161.3322 -19.9825 0.3513 7.9867

JOB |

Energies

Energy Value Units
SCF Done: -1609.82374275 Eh
Zero-point correction 0.430679 Eh
Thermal correction to Energy 0.455947 Eh
Thermal correction to Enthalpy 0.456891 Eh
Thermal correction to Gibbs Free Energy 0.371044 Eh
Sum of electronic and zero-point Energies -1609.393064 Eh
Sum of electronic and thermal Energies -1609.367796 Eh
Sum of electronic and thermal Enthalpies -1609.366852 Eh
Sum of electronic and thermal Free Energies -1609.452699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7006 0.5906 0.9176 2.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3107 -180.1609 -159.2043 20.1122 7.7725 1.7674

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