GENERAL INFO

Title: 000051896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34273
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: -1037.72767585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 1.7322 0.5543 1.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1850 -144.2682 -139.9784 3.0213 13.4821 3.7828

JOB |

Energies

Energy Value Units
SCF Done: -1037.72764970 Eh
Zero-point correction 0.453810 Eh
Thermal correction to Energy 0.480359 Eh
Thermal correction to Enthalpy 0.481303 Eh
Thermal correction to Gibbs Free Energy 0.389672 Eh
Sum of electronic and zero-point Energies -1037.273839 Eh
Sum of electronic and thermal Energies -1037.247291 Eh
Sum of electronic and thermal Enthalpies -1037.246347 Eh
Sum of electronic and thermal Free Energies -1037.337978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5213 1.6291 0.7983 1.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7011 -145.2680 -139.1236 1.4385 14.0123 2.8998

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