GENERAL INFO

Title: 000046904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 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: -815.540045551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0919 1.1841 4.2023 4.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
63.2373 -91.5802 -97.7949 -26.0932 -9.3587 4.3818

JOB |

Energies

Energy Value Units
SCF Done: -815.539978723 Eh
Zero-point correction 0.528913 Eh
Thermal correction to Energy 0.554383 Eh
Thermal correction to Enthalpy 0.555327 Eh
Thermal correction to Gibbs Free Energy 0.470965 Eh
Sum of electronic and zero-point Energies -815.011066 Eh
Sum of electronic and thermal Energies -814.985596 Eh
Sum of electronic and thermal Enthalpies -814.984651 Eh
Sum of electronic and thermal Free Energies -815.069014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3156 -2.8515 -3.0717 4.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
62.9116 -89.7033 -99.4948 27.2099 -9.0241 -1.8127

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