GENERAL INFO

Title: 000236587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32N2O
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: -888.608105886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6454 -2.7490 0.6536 2.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4317 -135.3950 -132.4806 -0.0220 0.6627 5.8621

JOB |

Energies

Energy Value Units
SCF Done: -888.608109821 Eh
Zero-point correction 0.475797 Eh
Thermal correction to Energy 0.495929 Eh
Thermal correction to Enthalpy 0.496874 Eh
Thermal correction to Gibbs Free Energy 0.426016 Eh
Sum of electronic and zero-point Energies -888.132313 Eh
Sum of electronic and thermal Energies -888.112180 Eh
Sum of electronic and thermal Enthalpies -888.111236 Eh
Sum of electronic and thermal Free Energies -888.182094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6190 2.7261 0.7664 2.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4422 -134.9786 -132.9984 0.1301 -0.6449 -6.0281

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