GENERAL INFO

Title: 000239330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClN2O3
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: -1378.17371746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6198 -1.8944 0.8985 2.6495

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3416 -136.1007 -135.2613 -10.2059 6.8832 3.3422

JOB |

Energies

Energy Value Units
SCF Done: -1378.17387938 Eh
Zero-point correction 0.344366 Eh
Thermal correction to Energy 0.364726 Eh
Thermal correction to Enthalpy 0.365671 Eh
Thermal correction to Gibbs Free Energy 0.292796 Eh
Sum of electronic and zero-point Energies -1377.829514 Eh
Sum of electronic and thermal Energies -1377.809153 Eh
Sum of electronic and thermal Enthalpies -1377.808209 Eh
Sum of electronic and thermal Free Energies -1377.881083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5374 1.9848 -0.8467 2.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9076 -138.6021 -132.5839 -12.3980 3.1571 1.0223

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