GENERAL INFO

Title: 000116278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -888.290238085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 4.9846 -0.0339 4.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
90.3849 -108.5031 -101.2927 0.0304 3.6320 0.0487

JOB |

Energies

Energy Value Units
SCF Done: -888.290230470 Eh
Zero-point correction 0.495546 Eh
Thermal correction to Energy 0.517550 Eh
Thermal correction to Enthalpy 0.518494 Eh
Thermal correction to Gibbs Free Energy 0.443921 Eh
Sum of electronic and zero-point Energies -887.794685 Eh
Sum of electronic and thermal Energies -887.772681 Eh
Sum of electronic and thermal Enthalpies -887.771737 Eh
Sum of electronic and thermal Free Energies -887.846309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 4.7878 0.0179 4.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
90.4402 -108.7036 -101.3466 0.0167 1.6786 -0.0261

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