GENERAL INFO

Title: 000129967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1324.78940398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2223 1.6679 0.3286 3.6432

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8357 -137.1009 -132.1766 18.3231 0.8197 -4.2198

JOB |

Energies

Energy Value Units
SCF Done: -1324.78929284 Eh
Zero-point correction 0.342240 Eh
Thermal correction to Energy 0.361568 Eh
Thermal correction to Enthalpy 0.362512 Eh
Thermal correction to Gibbs Free Energy 0.293558 Eh
Sum of electronic and zero-point Energies -1324.447053 Eh
Sum of electronic and thermal Energies -1324.427725 Eh
Sum of electronic and thermal Enthalpies -1324.426781 Eh
Sum of electronic and thermal Free Energies -1324.495735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4773 1.0804 0.1156 3.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7421 -130.5784 -131.6619 18.5585 0.2800 -3.2369

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