GENERAL INFO

Title: 000211944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23ClN2O2
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: -1494.44937366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2053 -1.7403 1.5491 3.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1090 -162.7480 -156.0711 2.9983 10.9131 2.8353

JOB |

Energies

Energy Value Units
SCF Done: -1494.44933959 Eh
Zero-point correction 0.389300 Eh
Thermal correction to Energy 0.412879 Eh
Thermal correction to Enthalpy 0.413823 Eh
Thermal correction to Gibbs Free Energy 0.332945 Eh
Sum of electronic and zero-point Energies -1494.060039 Eh
Sum of electronic and thermal Energies -1494.036461 Eh
Sum of electronic and thermal Enthalpies -1494.035517 Eh
Sum of electronic and thermal Free Energies -1494.116395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2192 -0.8102 -2.1629 3.9620

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4848 -158.6335 -159.5348 -8.5115 7.9996 -4.7005

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