GENERAL INFO

Title: 000030371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 O 2
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: -1303.02469675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0618 0.3776 0.5648 0.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9789 -123.5433 -131.9455 -0.2322 6.3313 2.1362

JOB |

Energies

Energy Value Units
SCF Done: -1303.02470768 Eh
Zero-point correction 0.337346 Eh
Thermal correction to Energy 0.358146 Eh
Thermal correction to Enthalpy 0.359090 Eh
Thermal correction to Gibbs Free Energy 0.283946 Eh
Sum of electronic and zero-point Energies -1302.687362 Eh
Sum of electronic and thermal Energies -1302.666562 Eh
Sum of electronic and thermal Enthalpies -1302.665617 Eh
Sum of electronic and thermal Free Energies -1302.740762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0587 -0.2983 -0.6100 0.6816

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7941 -124.1815 -131.5493 0.7047 -5.9155 3.3520

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