GENERAL INFO

Title: 000059933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 N 2 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: -1227.84483986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0371 -2.7989 -0.8881 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0917 -120.2808 -116.2094 -5.3260 -8.3255 -0.2000

JOB |

Energies

Energy Value Units
SCF Done: -1227.84477012 Eh
Zero-point correction 0.332142 Eh
Thermal correction to Energy 0.352538 Eh
Thermal correction to Enthalpy 0.353482 Eh
Thermal correction to Gibbs Free Energy 0.281546 Eh
Sum of electronic and zero-point Energies -1227.512628 Eh
Sum of electronic and thermal Energies -1227.492232 Eh
Sum of electronic and thermal Enthalpies -1227.491288 Eh
Sum of electronic and thermal Free Energies -1227.563224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8403 2.8703 -1.0712 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5783 -119.9956 -115.9279 -5.0493 8.2825 0.0789

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