GENERAL INFO

Title: 000127214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 3
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: -1037.71958020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7859 1.1809 0.2897 5.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1229 -137.0531 -132.9159 -9.3566 7.2288 -6.8839

JOB |

Energies

Energy Value Units
SCF Done: -1037.71951510 Eh
Zero-point correction 0.455671 Eh
Thermal correction to Energy 0.479752 Eh
Thermal correction to Enthalpy 0.480697 Eh
Thermal correction to Gibbs Free Energy 0.402366 Eh
Sum of electronic and zero-point Energies -1037.263844 Eh
Sum of electronic and thermal Energies -1037.239763 Eh
Sum of electronic and thermal Enthalpies -1037.238819 Eh
Sum of electronic and thermal Free Energies -1037.317149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7700 0.7793 1.0284 5.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0056 -140.3196 -130.5545 -1.4039 12.9312 -4.6160

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