GENERAL INFO

Title: 000059937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -807.719462524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0263 -3.5294 -1.8886 4.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0149 -115.6954 -111.6603 -0.9828 -3.3908 0.1950

JOB |

Energies

Energy Value Units
SCF Done: -807.719462588 Eh
Zero-point correction 0.368819 Eh
Thermal correction to Energy 0.389780 Eh
Thermal correction to Enthalpy 0.390724 Eh
Thermal correction to Gibbs Free Energy 0.316882 Eh
Sum of electronic and zero-point Energies -807.350644 Eh
Sum of electronic and thermal Energies -807.329682 Eh
Sum of electronic and thermal Enthalpies -807.328738 Eh
Sum of electronic and thermal Free Energies -807.402581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0291 -3.4127 2.0926 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9303 -115.7075 -112.0246 0.4785 -3.0737 0.2511

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