GENERAL INFO

Title: 000050789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32700
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: -884.101374084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6402 -3.4221 -1.2139 4.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3285 -119.6284 -123.3164 19.1186 7.6087 1.5539

JOB |

Energies

Energy Value Units
SCF Done: -884.101323803 Eh
Zero-point correction 0.394784 Eh
Thermal correction to Energy 0.416682 Eh
Thermal correction to Enthalpy 0.417627 Eh
Thermal correction to Gibbs Free Energy 0.341718 Eh
Sum of electronic and zero-point Energies -883.706540 Eh
Sum of electronic and thermal Energies -883.684641 Eh
Sum of electronic and thermal Enthalpies -883.683697 Eh
Sum of electronic and thermal Free Energies -883.759605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6038 3.6451 0.3037 4.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2649 -119.1473 -123.8004 20.9295 1.7135 1.0168

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