GENERAL INFO

Title: 000269600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25ClN2O
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: -1154.18911621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0108 -1.1003 -1.2042 2.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4679 -122.5738 -113.0804 3.3641 -2.5295 -2.2774

JOB |

Energies

Energy Value Units
SCF Done: -1154.18910700 Eh
Zero-point correction 0.367634 Eh
Thermal correction to Energy 0.387289 Eh
Thermal correction to Enthalpy 0.388234 Eh
Thermal correction to Gibbs Free Energy 0.317623 Eh
Sum of electronic and zero-point Energies -1153.821473 Eh
Sum of electronic and thermal Energies -1153.801818 Eh
Sum of electronic and thermal Enthalpies -1153.800873 Eh
Sum of electronic and thermal Free Energies -1153.871484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9971 1.1079 1.2198 2.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9135 -122.9095 -113.1528 -3.5204 2.0835 -2.4305

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