GENERAL INFO

Title: 000053084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33589
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: -824.997162202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6050 2.7592 -0.8926 6.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5965 -115.5385 -118.7894 -4.3489 2.6015 4.1265

JOB |

Energies

Energy Value Units
SCF Done: -824.997149492 Eh
Zero-point correction 0.379984 Eh
Thermal correction to Energy 0.401410 Eh
Thermal correction to Enthalpy 0.402354 Eh
Thermal correction to Gibbs Free Energy 0.327308 Eh
Sum of electronic and zero-point Energies -824.617165 Eh
Sum of electronic and thermal Energies -824.595740 Eh
Sum of electronic and thermal Enthalpies -824.594796 Eh
Sum of electronic and thermal Free Energies -824.669841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4668 3.0537 0.7847 6.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1439 -116.8340 -118.1239 4.6483 1.8751 -4.7644

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