GENERAL INFO

Title: 000207939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 N 2 O 3
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: -1568.42359491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9867 4.1159 -1.4791 5.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3157 -157.2483 -161.4521 25.6265 3.0001 -8.6167

JOB |

Energies

Energy Value Units
SCF Done: -1568.42351695 Eh
Zero-point correction 0.370225 Eh
Thermal correction to Energy 0.394826 Eh
Thermal correction to Enthalpy 0.395770 Eh
Thermal correction to Gibbs Free Energy 0.311114 Eh
Sum of electronic and zero-point Energies -1568.053291 Eh
Sum of electronic and thermal Energies -1568.028691 Eh
Sum of electronic and thermal Enthalpies -1568.027747 Eh
Sum of electronic and thermal Free Energies -1568.112403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0260 -3.4200 2.6830 5.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.6410 -162.1533 -155.7693 -25.2537 6.6509 -8.1122

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