GENERAL INFO

Title: 000050814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32676
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: -882.913477141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0756 -2.4981 0.9458 4.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5906 -122.4246 -118.5398 -12.5449 3.3707 -0.9263

JOB |

Energies

Energy Value Units
SCF Done: -882.913440761 Eh
Zero-point correction 0.376656 Eh
Thermal correction to Energy 0.397023 Eh
Thermal correction to Enthalpy 0.397967 Eh
Thermal correction to Gibbs Free Energy 0.325057 Eh
Sum of electronic and zero-point Energies -882.536785 Eh
Sum of electronic and thermal Energies -882.516418 Eh
Sum of electronic and thermal Enthalpies -882.515473 Eh
Sum of electronic and thermal Free Energies -882.588384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0190 -2.1414 -1.7027 4.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8050 -118.8869 -121.7776 -9.8129 -10.1646 -1.1495

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