GENERAL INFO

Title: 000058648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 N 2 O 2
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: -1000.61880059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4017 2.0021 2.4735 3.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9244 -135.9313 -135.8021 -3.3565 -5.8607 -1.8882

JOB |

Energies

Energy Value Units
SCF Done: -1000.61879464 Eh
Zero-point correction 0.459132 Eh
Thermal correction to Energy 0.483414 Eh
Thermal correction to Enthalpy 0.484358 Eh
Thermal correction to Gibbs Free Energy 0.401921 Eh
Sum of electronic and zero-point Energies -1000.159663 Eh
Sum of electronic and thermal Energies -1000.135381 Eh
Sum of electronic and thermal Enthalpies -1000.134436 Eh
Sum of electronic and thermal Free Energies -1000.216873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2655 1.8917 2.5765 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5925 -135.8864 -135.5584 -2.9261 -5.6938 -1.8574

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