GENERAL INFO

Title: 000148272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1320.98145858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5055 0.8884 -5.9100 6.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5441 -122.9518 -140.0853 -5.6735 16.5373 4.8365

JOB |

Energies

Energy Value Units
SCF Done: -1320.98140311 Eh
Zero-point correction 0.343227 Eh
Thermal correction to Energy 0.363367 Eh
Thermal correction to Enthalpy 0.364311 Eh
Thermal correction to Gibbs Free Energy 0.289456 Eh
Sum of electronic and zero-point Energies -1320.638176 Eh
Sum of electronic and thermal Energies -1320.618036 Eh
Sum of electronic and thermal Enthalpies -1320.617092 Eh
Sum of electronic and thermal Free Energies -1320.691947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3242 -1.5599 6.3376 6.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9862 -122.0687 -134.4469 3.2797 14.2030 -0.9114

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