GENERAL INFO

Title: 000050798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -962.601181471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0786 -1.6835 0.5822 4.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9840 -131.4706 -138.4637 4.9988 1.8096 1.7163

JOB |

Energies

Energy Value Units
SCF Done: -962.601148822 Eh
Zero-point correction 0.450435 Eh
Thermal correction to Energy 0.475346 Eh
Thermal correction to Enthalpy 0.476290 Eh
Thermal correction to Gibbs Free Energy 0.392851 Eh
Sum of electronic and zero-point Energies -962.150713 Eh
Sum of electronic and thermal Energies -962.125803 Eh
Sum of electronic and thermal Enthalpies -962.124858 Eh
Sum of electronic and thermal Free Energies -962.208297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1173 1.4574 0.8590 4.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9881 -131.0534 -138.9230 6.3106 -0.5393 -0.4192

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