GENERAL INFO

Title: 000035350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25543
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: -824.983634008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9883 2.0397 3.1672 4.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0678 -110.5571 -120.3369 -0.3060 -0.9254 -4.2769

JOB |

Energies

Energy Value Units
SCF Done: -824.983643814 Eh
Zero-point correction 0.379129 Eh
Thermal correction to Energy 0.401285 Eh
Thermal correction to Enthalpy 0.402229 Eh
Thermal correction to Gibbs Free Energy 0.326480 Eh
Sum of electronic and zero-point Energies -824.604515 Eh
Sum of electronic and thermal Energies -824.582359 Eh
Sum of electronic and thermal Enthalpies -824.581415 Eh
Sum of electronic and thermal Free Energies -824.657164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8647 -1.9595 -3.3273 4.8080

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0069 -109.5164 -121.3261 2.1695 1.8931 -3.2742

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