GENERAL INFO

Title: 000188654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 1 N 3 O 3
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: -1583.28922184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7909 -0.6450 -1.2862 4.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0808 -150.0049 -166.1567 -28.1399 -2.1660 4.2572

JOB |

Energies

Energy Value Units
SCF Done: -1583.28922023 Eh
Zero-point correction 0.335688 Eh
Thermal correction to Energy 0.359945 Eh
Thermal correction to Enthalpy 0.360889 Eh
Thermal correction to Gibbs Free Energy 0.278812 Eh
Sum of electronic and zero-point Energies -1582.953533 Eh
Sum of electronic and thermal Energies -1582.929276 Eh
Sum of electronic and thermal Enthalpies -1582.928331 Eh
Sum of electronic and thermal Free Energies -1583.010408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7288 -0.8083 1.3718 4.0545

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7639 -148.0482 -166.4028 27.9130 -0.8573 -4.4340

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