GENERAL INFO

Title: 000200084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 1 N 1 O 2
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: -1363.04491867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6988 1.9691 0.2972 2.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0560 -130.1994 -136.2380 -13.7648 -0.5885 -1.6487

JOB |

Energies

Energy Value Units
SCF Done: -1363.04478585 Eh
Zero-point correction 0.358438 Eh
Thermal correction to Energy 0.380650 Eh
Thermal correction to Enthalpy 0.381594 Eh
Thermal correction to Gibbs Free Energy 0.302858 Eh
Sum of electronic and zero-point Energies -1362.686348 Eh
Sum of electronic and thermal Energies -1362.664136 Eh
Sum of electronic and thermal Enthalpies -1362.663192 Eh
Sum of electronic and thermal Free Energies -1362.741928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8367 -1.8638 -0.0698 2.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8010 -128.7696 -135.2733 -10.8925 -1.5124 3.1396

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