GENERAL INFO

Title: 000130095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 N 3 O 1
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: -979.535223830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1162 3.4500 -0.1613 4.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4914 -131.5474 -136.1633 7.5100 8.5673 5.2038

JOB |

Energies

Energy Value Units
SCF Done: -979.535100998 Eh
Zero-point correction 0.450202 Eh
Thermal correction to Energy 0.472234 Eh
Thermal correction to Enthalpy 0.473178 Eh
Thermal correction to Gibbs Free Energy 0.396886 Eh
Sum of electronic and zero-point Energies -979.084899 Eh
Sum of electronic and thermal Energies -979.062867 Eh
Sum of electronic and thermal Enthalpies -979.061923 Eh
Sum of electronic and thermal Free Energies -979.138215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3952 -3.2102 -0.6091 4.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3445 -129.6332 -138.1487 7.8330 -7.2922 -4.6434

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