GENERAL INFO

Title: 000134075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 36 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -835.129333778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.0448 0.1231 1.1908 21.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.3617 -96.0823 -112.3232 5.3422 -6.7308 0.4201

JOB |

Energies

Energy Value Units
SCF Done: -835.129243812 Eh
Zero-point correction 0.502764 Eh
Thermal correction to Energy 0.527687 Eh
Thermal correction to Enthalpy 0.528631 Eh
Thermal correction to Gibbs Free Energy 0.445081 Eh
Sum of electronic and zero-point Energies -834.626480 Eh
Sum of electronic and thermal Energies -834.601557 Eh
Sum of electronic and thermal Enthalpies -834.600613 Eh
Sum of electronic and thermal Free Energies -834.684163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1976 0.2800 -1.2969 21.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
0.9678 -96.1220 -112.2027 -4.4875 -7.7423 1.0797

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