GENERAL INFO

Title: 000200595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 3 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: -1435.33287501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6505 -0.4353 -0.7956 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1623 -144.1256 -146.8298 -8.6741 -5.9056 -1.7738

JOB |

Energies

Energy Value Units
SCF Done: -1435.33278752 Eh
Zero-point correction 0.371877 Eh
Thermal correction to Energy 0.394317 Eh
Thermal correction to Enthalpy 0.395261 Eh
Thermal correction to Gibbs Free Energy 0.316436 Eh
Sum of electronic and zero-point Energies -1434.960910 Eh
Sum of electronic and thermal Energies -1434.938471 Eh
Sum of electronic and thermal Enthalpies -1434.937527 Eh
Sum of electronic and thermal Free Energies -1435.016352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5866 -0.6478 -0.7797 1.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3192 -143.2522 -146.3713 -8.5764 -5.1439 -1.6101

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