GENERAL INFO

Title: 000218720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30N2O2
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: -962.586333886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8895 -0.7060 -2.1752 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3279 -137.0063 -144.8918 4.9208 11.5631 -4.4560

JOB |

Energies

Energy Value Units
SCF Done: -962.586297653 Eh
Zero-point correction 0.450900 Eh
Thermal correction to Energy 0.475547 Eh
Thermal correction to Enthalpy 0.476491 Eh
Thermal correction to Gibbs Free Energy 0.393263 Eh
Sum of electronic and zero-point Energies -962.135398 Eh
Sum of electronic and thermal Energies -962.110751 Eh
Sum of electronic and thermal Enthalpies -962.109806 Eh
Sum of electronic and thermal Free Energies -962.193035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7955 -2.3513 0.2231 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5149 -143.8534 -135.5340 14.9084 -2.3363 1.9677

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