GENERAL INFO

Title: 000132241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1594.01258400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5308 -1.4899 -1.0410 1.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4004 -147.6677 -169.5019 -2.4187 -3.0542 -0.3513

JOB |

Energies

Energy Value Units
SCF Done: -1594.01259461 Eh
Zero-point correction 0.453079 Eh
Thermal correction to Energy 0.481077 Eh
Thermal correction to Enthalpy 0.482021 Eh
Thermal correction to Gibbs Free Energy 0.392622 Eh
Sum of electronic and zero-point Energies -1593.559516 Eh
Sum of electronic and thermal Energies -1593.531518 Eh
Sum of electronic and thermal Enthalpies -1593.530573 Eh
Sum of electronic and thermal Free Energies -1593.619973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5959 1.6092 0.7992 1.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2749 -147.7911 -168.9636 1.1234 2.7688 -3.6438

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