GENERAL INFO

Title: 000133633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 1 N 2 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: -1418.14718322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7632 -2.4644 0.8598 6.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3542 -140.0983 -145.7443 -0.0418 -14.4182 -3.4488

JOB |

Energies

Energy Value Units
SCF Done: -1418.14718463 Eh
Zero-point correction 0.364395 Eh
Thermal correction to Energy 0.385300 Eh
Thermal correction to Enthalpy 0.386244 Eh
Thermal correction to Gibbs Free Energy 0.312789 Eh
Sum of electronic and zero-point Energies -1417.782790 Eh
Sum of electronic and thermal Energies -1417.761885 Eh
Sum of electronic and thermal Enthalpies -1417.760941 Eh
Sum of electronic and thermal Free Energies -1417.834396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8534 -2.2519 -0.8306 6.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7626 -139.8765 -145.8616 -1.9207 -14.6813 2.7773

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