GENERAL INFO

Title: 000121913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 Cl 1 N 1 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: -1552.45651226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1286 -3.9600 1.2054 5.1887

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9931 -153.9997 -165.4891 20.6191 -3.8286 -2.9186

JOB |

Energies

Energy Value Units
SCF Done: -1552.45645001 Eh
Zero-point correction 0.380752 Eh
Thermal correction to Energy 0.406409 Eh
Thermal correction to Enthalpy 0.407354 Eh
Thermal correction to Gibbs Free Energy 0.320243 Eh
Sum of electronic and zero-point Energies -1552.075698 Eh
Sum of electronic and thermal Energies -1552.050041 Eh
Sum of electronic and thermal Enthalpies -1552.049096 Eh
Sum of electronic and thermal Free Energies -1552.136207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2902 3.9908 -0.4110 5.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6477 -151.1401 -166.1222 -20.7224 -0.5906 -0.6884

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