GENERAL INFO

Title: 000089890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -774.462937389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9857 -0.5384 3.8560 4.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3187 -116.1616 -117.8087 5.0960 -13.9781 4.0157

JOB |

Energies

Energy Value Units
SCF Done: -774.462883997 Eh
Zero-point correction 0.451465 Eh
Thermal correction to Energy 0.474230 Eh
Thermal correction to Enthalpy 0.475174 Eh
Thermal correction to Gibbs Free Energy 0.395928 Eh
Sum of electronic and zero-point Energies -774.011419 Eh
Sum of electronic and thermal Energies -773.988654 Eh
Sum of electronic and thermal Enthalpies -773.987710 Eh
Sum of electronic and thermal Free Energies -774.066956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0323 0.1013 -3.8680 4.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4446 -115.0416 -118.4525 -3.4635 14.9067 2.9288

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