GENERAL INFO

Title: 000264983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22ClNO
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: -1440.13849136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2988 -2.5477 -1.2120 3.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2202 -152.2089 -149.1791 -6.4056 -1.4355 -6.5430

JOB |

Energies

Energy Value Units
SCF Done: -1440.13854301 Eh
Zero-point correction 0.377659 Eh
Thermal correction to Energy 0.401136 Eh
Thermal correction to Enthalpy 0.402081 Eh
Thermal correction to Gibbs Free Energy 0.323590 Eh
Sum of electronic and zero-point Energies -1439.760884 Eh
Sum of electronic and thermal Energies -1439.737407 Eh
Sum of electronic and thermal Enthalpies -1439.736462 Eh
Sum of electronic and thermal Free Energies -1439.814953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2937 -3.4941 -0.9760 3.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4690 -154.6317 -147.7603 2.4971 3.1768 -5.3022

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