GENERAL INFO

Title: 000059369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 Cl 1 N 3 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: -1284.33387956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8895 1.4103 1.6863 2.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9165 -127.1180 -131.8139 1.8902 2.3839 -0.4006

JOB |

Energies

Energy Value Units
SCF Done: -1284.33387273 Eh
Zero-point correction 0.369476 Eh
Thermal correction to Energy 0.392231 Eh
Thermal correction to Enthalpy 0.393175 Eh
Thermal correction to Gibbs Free Energy 0.313771 Eh
Sum of electronic and zero-point Energies -1283.964397 Eh
Sum of electronic and thermal Energies -1283.941642 Eh
Sum of electronic and thermal Enthalpies -1283.940698 Eh
Sum of electronic and thermal Free Energies -1284.020102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 -1.2911 1.8098 2.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0299 -126.7126 -131.7735 2.5711 -2.7645 -0.2980

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