GENERAL INFO

Title: 000096996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62646
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: -1227.90637555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0060 1.5868 -1.3750 2.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9496 -114.0903 -123.1585 -0.8413 3.7215 -2.2980

JOB |

Energies

Energy Value Units
SCF Done: -1227.90639589 Eh
Zero-point correction 0.336369 Eh
Thermal correction to Energy 0.355081 Eh
Thermal correction to Enthalpy 0.356025 Eh
Thermal correction to Gibbs Free Energy 0.286959 Eh
Sum of electronic and zero-point Energies -1227.570027 Eh
Sum of electronic and thermal Energies -1227.551315 Eh
Sum of electronic and thermal Enthalpies -1227.550371 Eh
Sum of electronic and thermal Free Energies -1227.619437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7549 -1.6650 1.4415 2.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3142 -114.3291 -122.5250 0.8694 -4.3810 -2.1060

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