GENERAL INFO

Title: 000052927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1606.87665369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2189 -1.0293 1.2876 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0877 -132.8437 -157.3924 -7.3359 -5.8936 -14.0156

JOB |

Energies

Energy Value Units
SCF Done: -1606.87663538 Eh
Zero-point correction 0.389417 Eh
Thermal correction to Energy 0.415079 Eh
Thermal correction to Enthalpy 0.416023 Eh
Thermal correction to Gibbs Free Energy 0.332150 Eh
Sum of electronic and zero-point Energies -1606.487218 Eh
Sum of electronic and thermal Energies -1606.461556 Eh
Sum of electronic and thermal Enthalpies -1606.460612 Eh
Sum of electronic and thermal Free Energies -1606.544486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1925 -1.6316 -1.1183 2.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6082 -132.6026 -156.8774 8.8455 -5.4511 14.6640

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