GENERAL INFO

Title: 000038456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24889
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: -1324.83202565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7711 -0.4291 -2.2624 2.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1078 -128.8899 -141.6583 13.4635 -0.4094 -0.1793

JOB |

Energies

Energy Value Units
SCF Done: -1324.83201416 Eh
Zero-point correction 0.342049 Eh
Thermal correction to Energy 0.361966 Eh
Thermal correction to Enthalpy 0.362910 Eh
Thermal correction to Gibbs Free Energy 0.290377 Eh
Sum of electronic and zero-point Energies -1324.489965 Eh
Sum of electronic and thermal Energies -1324.470048 Eh
Sum of electronic and thermal Enthalpies -1324.469104 Eh
Sum of electronic and thermal Free Energies -1324.541637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8793 -0.3500 -2.2359 2.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3112 -129.7692 -142.4349 13.2134 -1.3046 -0.2908

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