GENERAL INFO

Title: 000115876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 N 3 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: -1319.92854933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7727 -2.3713 -2.3556 3.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4484 -125.1381 -129.8108 -15.7838 -11.6635 4.9333

JOB |

Energies

Energy Value Units
SCF Done: -1319.92849347 Eh
Zero-point correction 0.332194 Eh
Thermal correction to Energy 0.352616 Eh
Thermal correction to Enthalpy 0.353560 Eh
Thermal correction to Gibbs Free Energy 0.277886 Eh
Sum of electronic and zero-point Energies -1319.596299 Eh
Sum of electronic and thermal Energies -1319.575877 Eh
Sum of electronic and thermal Enthalpies -1319.574933 Eh
Sum of electronic and thermal Free Energies -1319.650607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6894 -2.5680 2.2062 3.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9311 -122.4833 -130.5448 16.1872 -10.3112 -5.2790

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