GENERAL INFO

Title: 000046940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 40 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: -854.804921291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3779 -0.3632 1.0781 1.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
25.9083 -98.5476 -101.4518 2.5149 1.5377 2.6661

JOB |

Energies

Energy Value Units
SCF Done: -854.804763804 Eh
Zero-point correction 0.557188 Eh
Thermal correction to Energy 0.582376 Eh
Thermal correction to Enthalpy 0.583320 Eh
Thermal correction to Gibbs Free Energy 0.504085 Eh
Sum of electronic and zero-point Energies -854.247575 Eh
Sum of electronic and thermal Energies -854.222388 Eh
Sum of electronic and thermal Enthalpies -854.221444 Eh
Sum of electronic and thermal Free Energies -854.300679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1985 -0.1349 0.8513 1.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
25.9271 -97.0484 -103.0826 0.0149 -0.4283 -0.2378

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