GENERAL INFO

Title: 000241538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28ClNO2
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: -1518.88039911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 2.8152 -0.5821 3.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2590 -166.4233 -157.0526 -0.9979 16.1942 -4.7528

JOB |

Energies

Energy Value Units
SCF Done: -1518.88039245 Eh
Zero-point correction 0.448825 Eh
Thermal correction to Energy 0.476223 Eh
Thermal correction to Enthalpy 0.477167 Eh
Thermal correction to Gibbs Free Energy 0.387692 Eh
Sum of electronic and zero-point Energies -1518.431567 Eh
Sum of electronic and thermal Energies -1518.404170 Eh
Sum of electronic and thermal Enthalpies -1518.403226 Eh
Sum of electronic and thermal Free Energies -1518.492700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5132 -2.4643 1.6072 3.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1498 -169.8771 -155.3908 -4.4716 -16.0221 -0.3406

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