GENERAL INFO

Title: 000058436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 2
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: -884.088478316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1190 -1.7489 1.1189 2.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8300 -118.6103 -121.2621 4.4689 0.8991 4.0679

JOB |

Energies

Energy Value Units
SCF Done: -884.088437240 Eh
Zero-point correction 0.394765 Eh
Thermal correction to Energy 0.417004 Eh
Thermal correction to Enthalpy 0.417948 Eh
Thermal correction to Gibbs Free Energy 0.340079 Eh
Sum of electronic and zero-point Energies -883.693672 Eh
Sum of electronic and thermal Energies -883.671433 Eh
Sum of electronic and thermal Enthalpies -883.670489 Eh
Sum of electronic and thermal Free Energies -883.748359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1759 1.6584 -1.2428 2.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7501 -118.2453 -121.7764 -3.9423 -1.1032 3.8708

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