GENERAL INFO

Title: 000214144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26ClNO
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: -1214.18968229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4782 0.7819 -3.3226 3.7197

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2611 -123.9728 -123.0333 -0.8839 12.2599 0.4701

JOB |

Energies

Energy Value Units
SCF Done: -1214.18965143 Eh
Zero-point correction 0.386398 Eh
Thermal correction to Energy 0.408712 Eh
Thermal correction to Enthalpy 0.409656 Eh
Thermal correction to Gibbs Free Energy 0.333918 Eh
Sum of electronic and zero-point Energies -1213.803253 Eh
Sum of electronic and thermal Energies -1213.780939 Eh
Sum of electronic and thermal Enthalpies -1213.779995 Eh
Sum of electronic and thermal Free Energies -1213.855733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6886 1.5212 -2.9444 3.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5431 -123.8347 -120.2796 -4.1767 11.4670 -0.8284

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