GENERAL INFO

Title: 000193095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 Cl 1 N 3 O 2
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: -1628.20975381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2093 1.7167 -0.5322 2.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9928 -168.5187 -168.1986 6.1531 -14.5385 1.8092

JOB |

Energies

Energy Value Units
SCF Done: -1628.20972685 Eh
Zero-point correction 0.463536 Eh
Thermal correction to Energy 0.488944 Eh
Thermal correction to Enthalpy 0.489888 Eh
Thermal correction to Gibbs Free Energy 0.406224 Eh
Sum of electronic and zero-point Energies -1627.746191 Eh
Sum of electronic and thermal Energies -1627.720783 Eh
Sum of electronic and thermal Enthalpies -1627.719839 Eh
Sum of electronic and thermal Free Energies -1627.803503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1787 1.6863 0.7190 2.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.9262 -167.7413 -167.2124 -5.9458 -12.4762 -1.5079

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