GENERAL INFO

Title: 000293406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28N2O2
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: -961.336756633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5017 1.8589 -1.0270 2.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9224 -133.5848 -127.8422 -17.0912 9.1008 -0.9413

JOB |

Energies

Energy Value Units
SCF Done: -961.336833657 Eh
Zero-point correction 0.433188 Eh
Thermal correction to Energy 0.455088 Eh
Thermal correction to Enthalpy 0.456032 Eh
Thermal correction to Gibbs Free Energy 0.381483 Eh
Sum of electronic and zero-point Energies -960.903646 Eh
Sum of electronic and thermal Energies -960.881746 Eh
Sum of electronic and thermal Enthalpies -960.880802 Eh
Sum of electronic and thermal Free Energies -960.955350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5107 2.0647 -0.4892 2.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9502 -132.0595 -129.4272 -18.5344 4.7066 -0.7452

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