GENERAL INFO

Title: 000246828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32N2O2
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: -963.803345841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0230 0.9141 0.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0990 -147.0720 -132.7228 21.3432 0.3589 -0.1925

JOB |

Energies

Energy Value Units
SCF Done: -963.803347206 Eh
Zero-point correction 0.479938 Eh
Thermal correction to Energy 0.503175 Eh
Thermal correction to Enthalpy 0.504119 Eh
Thermal correction to Gibbs Free Energy 0.424351 Eh
Sum of electronic and zero-point Energies -963.323409 Eh
Sum of electronic and thermal Energies -963.300172 Eh
Sum of electronic and thermal Enthalpies -963.299228 Eh
Sum of electronic and thermal Free Energies -963.378996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0090 -0.9144 0.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0358 -147.1376 -132.6100 -21.2719 -0.0193 0.0154

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