GENERAL INFO

Title: 000002782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 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: -1359.02438045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0046 -1.0887 -3.3347 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8745 -137.0087 -139.3202 9.6661 -5.1380 7.7774

JOB |

Energies

Energy Value Units
SCF Done: -1359.02433715 Eh
Zero-point correction 0.347888 Eh
Thermal correction to Energy 0.367309 Eh
Thermal correction to Enthalpy 0.368253 Eh
Thermal correction to Gibbs Free Energy 0.296242 Eh
Sum of electronic and zero-point Energies -1358.676449 Eh
Sum of electronic and thermal Energies -1358.657028 Eh
Sum of electronic and thermal Enthalpies -1358.656084 Eh
Sum of electronic and thermal Free Energies -1358.728095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9810 -0.1339 3.5122 3.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1102 -133.1736 -136.5309 -4.3592 -4.7976 -4.7659

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