GENERAL INFO

Title: 000206409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124053
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: -1378.12714179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0811 1.2268 -0.9140 1.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7447 -133.1806 -132.1223 -7.3025 1.1333 -7.4102

JOB |

Energies

Energy Value Units
SCF Done: -1378.12715746 Eh
Zero-point correction 0.343388 Eh
Thermal correction to Energy 0.364402 Eh
Thermal correction to Enthalpy 0.365346 Eh
Thermal correction to Gibbs Free Energy 0.289078 Eh
Sum of electronic and zero-point Energies -1377.783770 Eh
Sum of electronic and thermal Energies -1377.762756 Eh
Sum of electronic and thermal Enthalpies -1377.761811 Eh
Sum of electronic and thermal Free Energies -1377.838080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1781 -1.0885 1.0627 1.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4188 -129.7867 -135.1449 -0.7328 6.0721 -7.1596

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