GENERAL INFO

Title: 000050875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 Cl 1 N 1 O 1
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: -1364.03071411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3742 -3.6078 1.3182 3.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2012 -152.4430 -131.5966 0.5580 4.1351 8.2193

JOB |

Energies

Energy Value Units
SCF Done: -1364.03066809 Eh
Zero-point correction 0.367451 Eh
Thermal correction to Energy 0.389045 Eh
Thermal correction to Enthalpy 0.389989 Eh
Thermal correction to Gibbs Free Energy 0.316096 Eh
Sum of electronic and zero-point Energies -1363.663217 Eh
Sum of electronic and thermal Energies -1363.641623 Eh
Sum of electronic and thermal Enthalpies -1363.640679 Eh
Sum of electronic and thermal Free Energies -1363.714572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7371 -0.4426 0.8563 3.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5496 -135.4356 -129.6470 -1.0043 4.8684 -3.9128

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