GENERAL INFO

Title: 000037862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25255
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: -882.787397664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0607 0.8239 1.5424 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0940 -116.5917 -122.2111 4.1630 1.8426 -2.0694

JOB |

Energies

Energy Value Units
SCF Done: -882.787397741 Eh
Zero-point correction 0.375107 Eh
Thermal correction to Energy 0.394616 Eh
Thermal correction to Enthalpy 0.395561 Eh
Thermal correction to Gibbs Free Energy 0.325300 Eh
Sum of electronic and zero-point Energies -882.412290 Eh
Sum of electronic and thermal Energies -882.392781 Eh
Sum of electronic and thermal Enthalpies -882.391837 Eh
Sum of electronic and thermal Free Energies -882.462098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0612 0.6293 -1.6310 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4441 -116.4214 -122.4489 -3.4135 2.0878 1.4520

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