GENERAL INFO

Title: 000118061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93210
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: -1227.85028470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5685 -1.8473 -0.8525 2.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3300 -116.1760 -119.8229 4.3461 -5.6170 -2.2401

JOB |

Energies

Energy Value Units
SCF Done: -1227.85032418 Eh
Zero-point correction 0.332032 Eh
Thermal correction to Energy 0.351876 Eh
Thermal correction to Enthalpy 0.352820 Eh
Thermal correction to Gibbs Free Energy 0.283162 Eh
Sum of electronic and zero-point Energies -1227.518292 Eh
Sum of electronic and thermal Energies -1227.498449 Eh
Sum of electronic and thermal Enthalpies -1227.497504 Eh
Sum of electronic and thermal Free Energies -1227.567162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6323 -1.8093 0.8132 2.5689

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5078 -116.4246 -116.9162 -3.0150 -6.2302 4.4341

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