GENERAL INFO

Title: 000012911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 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: -1268.32649888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4635 -1.4461 -0.3070 1.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8166 -134.6347 -132.8420 0.4074 -5.7862 1.4397

JOB |

Energies

Energy Value Units
SCF Done: -1268.32647387 Eh
Zero-point correction 0.381190 Eh
Thermal correction to Energy 0.404301 Eh
Thermal correction to Enthalpy 0.405245 Eh
Thermal correction to Gibbs Free Energy 0.323831 Eh
Sum of electronic and zero-point Energies -1267.945283 Eh
Sum of electronic and thermal Energies -1267.922173 Eh
Sum of electronic and thermal Enthalpies -1267.921229 Eh
Sum of electronic and thermal Free Energies -1268.002643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4555 1.4788 -0.0680 1.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0920 -134.4003 -133.1977 -0.4607 6.0708 -1.5227

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