GENERAL INFO

Title: 000013325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1036.60707960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1565 0.4706 -1.5247 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6441 -141.6401 -140.4135 0.5795 0.7621 8.4412

JOB |

Energies

Energy Value Units
SCF Done: -1036.60708531 Eh
Zero-point correction 0.439753 Eh
Thermal correction to Energy 0.462271 Eh
Thermal correction to Enthalpy 0.463215 Eh
Thermal correction to Gibbs Free Energy 0.386498 Eh
Sum of electronic and zero-point Energies -1036.167332 Eh
Sum of electronic and thermal Energies -1036.144815 Eh
Sum of electronic and thermal Enthalpies -1036.143871 Eh
Sum of electronic and thermal Free Energies -1036.220588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1594 -0.4205 1.5392 1.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6431 -141.0589 -140.9907 -0.6176 -0.7206 8.4118

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