GENERAL INFO

Title: 000132482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -823.772406990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2317 -1.6242 0.8766 4.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6751 -124.8892 -111.3510 3.9025 -0.5643 -2.2714

JOB |

Energies

Energy Value Units
SCF Done: -823.772389512 Eh
Zero-point correction 0.360485 Eh
Thermal correction to Energy 0.379510 Eh
Thermal correction to Enthalpy 0.380454 Eh
Thermal correction to Gibbs Free Energy 0.310455 Eh
Sum of electronic and zero-point Energies -823.411904 Eh
Sum of electronic and thermal Energies -823.392879 Eh
Sum of electronic and thermal Enthalpies -823.391935 Eh
Sum of electronic and thermal Free Energies -823.461934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2792 1.5366 0.8003 4.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4369 -124.9647 -111.4654 3.7306 0.5570 2.6082

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