GENERAL INFO

Title: 000099947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1416.94397852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1416 0.7866 0.8787 3.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7825 -157.2211 -146.3625 11.5525 2.3132 1.4242

JOB |

Energies

Energy Value Units
SCF Done: -1416.94398207 Eh
Zero-point correction 0.342592 Eh
Thermal correction to Energy 0.363255 Eh
Thermal correction to Enthalpy 0.364199 Eh
Thermal correction to Gibbs Free Energy 0.290431 Eh
Sum of electronic and zero-point Energies -1416.601390 Eh
Sum of electronic and thermal Energies -1416.580727 Eh
Sum of electronic and thermal Enthalpies -1416.579783 Eh
Sum of electronic and thermal Free Energies -1416.653551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0647 1.2456 -0.5631 3.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2499 -156.9609 -148.5404 -11.4584 -1.6037 -4.5820

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