GENERAL INFO

Title: 000054037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 2
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: -882.902367717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6098 0.6054 2.0500 2.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6293 -114.8339 -120.8810 -3.2429 -1.5072 -3.5650

JOB |

Energies

Energy Value Units
SCF Done: -882.902244573 Eh
Zero-point correction 0.375066 Eh
Thermal correction to Energy 0.395045 Eh
Thermal correction to Enthalpy 0.395989 Eh
Thermal correction to Gibbs Free Energy 0.323941 Eh
Sum of electronic and zero-point Energies -882.527179 Eh
Sum of electronic and thermal Energies -882.507200 Eh
Sum of electronic and thermal Enthalpies -882.506256 Eh
Sum of electronic and thermal Free Energies -882.578304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6108 -0.2050 -2.1264 2.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9613 -113.3696 -122.3878 2.4807 -2.2313 0.6998

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