GENERAL INFO

Title: 000057227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -786.126155522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4376 2.3886 2.5366 9.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
14.7116 -90.4335 -104.1105 -5.8891 1.0673 2.9094

JOB |

Energies

Energy Value Units
SCF Done: -786.126172617 Eh
Zero-point correction 0.368218 Eh
Thermal correction to Energy 0.387843 Eh
Thermal correction to Enthalpy 0.388788 Eh
Thermal correction to Gibbs Free Energy 0.318889 Eh
Sum of electronic and zero-point Energies -785.757955 Eh
Sum of electronic and thermal Energies -785.738329 Eh
Sum of electronic and thermal Enthalpies -785.737385 Eh
Sum of electronic and thermal Free Energies -785.807284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0176 -1.8143 2.4226 7.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
10.1698 -91.3385 -103.8507 -1.7832 -1.8999 -3.8424

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