GENERAL INFO

Title: 000046902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -734.583009418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1378 -2.8014 -0.4121 2.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
73.6402 -77.5269 -86.9566 14.6236 -8.6571 -0.3989

JOB |

Energies

Energy Value Units
SCF Done: -734.582991469 Eh
Zero-point correction 0.426818 Eh
Thermal correction to Energy 0.447952 Eh
Thermal correction to Enthalpy 0.448896 Eh
Thermal correction to Gibbs Free Energy 0.376273 Eh
Sum of electronic and zero-point Energies -734.156173 Eh
Sum of electronic and thermal Energies -734.135039 Eh
Sum of electronic and thermal Enthalpies -734.134095 Eh
Sum of electronic and thermal Free Energies -734.206719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4258 -2.1558 -0.7028 2.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
74.5164 -78.6664 -86.9786 10.8181 -6.3484 0.8643

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