GENERAL INFO

Title: 000268800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164129
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: -961.381055347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7837 2.6611 -1.3502 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7381 -132.6199 -129.0977 -8.3789 4.8924 -3.0072

JOB |

Energies

Energy Value Units
SCF Done: -961.380978409 Eh
Zero-point correction 0.433682 Eh
Thermal correction to Energy 0.454642 Eh
Thermal correction to Enthalpy 0.455586 Eh
Thermal correction to Gibbs Free Energy 0.382360 Eh
Sum of electronic and zero-point Energies -960.947297 Eh
Sum of electronic and thermal Energies -960.926337 Eh
Sum of electronic and thermal Enthalpies -960.925393 Eh
Sum of electronic and thermal Free Energies -960.998619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7726 -2.6855 1.3247 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9214 -132.7376 -129.1102 8.2369 -4.7502 -3.2295

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