GENERAL INFO

Title: 000023561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 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: -815.575327017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1620 -0.0005 1.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
428.5985 -104.3618 -105.3863 0.0037 0.9868 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -815.575327145 Eh
Zero-point correction 0.530496 Eh
Thermal correction to Energy 0.556315 Eh
Thermal correction to Enthalpy 0.557259 Eh
Thermal correction to Gibbs Free Energy 0.472051 Eh
Sum of electronic and zero-point Energies -815.044831 Eh
Sum of electronic and thermal Energies -815.019012 Eh
Sum of electronic and thermal Enthalpies -815.018068 Eh
Sum of electronic and thermal Free Energies -815.103276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9228 -0.0005 0.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
428.6003 -104.4137 -105.3881 -0.0001 -0.0116 -0.0003

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