GENERAL INFO

Title: 000053918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1229.06272849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5536 -0.5644 -2.4982 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1222 -120.1431 -126.4333 1.1317 -6.2431 2.4052

JOB |

Energies

Energy Value Units
SCF Done: -1229.06267347 Eh
Zero-point correction 0.352572 Eh
Thermal correction to Energy 0.373437 Eh
Thermal correction to Enthalpy 0.374381 Eh
Thermal correction to Gibbs Free Energy 0.300074 Eh
Sum of electronic and zero-point Energies -1228.710102 Eh
Sum of electronic and thermal Energies -1228.689236 Eh
Sum of electronic and thermal Enthalpies -1228.688292 Eh
Sum of electronic and thermal Free Energies -1228.762599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5040 -0.2858 -2.5555 2.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5886 -120.1896 -126.5997 3.6523 -6.0947 2.7178

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