GENERAL INFO

Title: 000193942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 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: -824.925650833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0161 0.0733 0.8135 1.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9179 -111.2203 -119.4429 -2.6214 2.7311 -7.8098

JOB |

Energies

Energy Value Units
SCF Done: -824.925641247 Eh
Zero-point correction 0.378445 Eh
Thermal correction to Energy 0.399956 Eh
Thermal correction to Enthalpy 0.400900 Eh
Thermal correction to Gibbs Free Energy 0.325756 Eh
Sum of electronic and zero-point Energies -824.547197 Eh
Sum of electronic and thermal Energies -824.525685 Eh
Sum of electronic and thermal Enthalpies -824.524741 Eh
Sum of electronic and thermal Free Energies -824.599886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0291 0.1380 -0.7891 1.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2527 -111.4928 -119.5126 1.2575 2.5647 7.6130

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