GENERAL INFO

Title: 000044520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 1 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: -677.879855608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.7677 -0.7457 0.6747 15.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1597 -88.3170 -87.6902 2.0021 5.6252 1.4545

JOB |

Energies

Energy Value Units
SCF Done: -677.879703303 Eh
Zero-point correction 0.377407 Eh
Thermal correction to Energy 0.395471 Eh
Thermal correction to Enthalpy 0.396416 Eh
Thermal correction to Gibbs Free Energy 0.329825 Eh
Sum of electronic and zero-point Energies -677.502296 Eh
Sum of electronic and thermal Energies -677.484232 Eh
Sum of electronic and thermal Enthalpies -677.483288 Eh
Sum of electronic and thermal Free Energies -677.549878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6131 0.7484 0.6189 14.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3628 -87.9509 -88.1760 2.5116 -4.4380 -1.4239

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