GENERAL INFO

Title: 000234315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N3O
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: -785.739064287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6544 -2.3724 -0.2903 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7176 -122.4196 -103.1699 -2.8161 3.6325 -1.8314

JOB |

Energies

Energy Value Units
SCF Done: -785.739011248 Eh
Zero-point correction 0.350838 Eh
Thermal correction to Energy 0.371373 Eh
Thermal correction to Enthalpy 0.372317 Eh
Thermal correction to Gibbs Free Energy 0.301075 Eh
Sum of electronic and zero-point Energies -785.388173 Eh
Sum of electronic and thermal Energies -785.367638 Eh
Sum of electronic and thermal Enthalpies -785.366694 Eh
Sum of electronic and thermal Free Energies -785.437936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7506 0.6255 2.2349 2.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0348 -104.8466 -119.9791 3.8253 -0.4463 -5.3098

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