GENERAL INFO

Title: 000116321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 36 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: -927.549226930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1050 -0.0610 0.0055 0.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
133.0355 -107.5982 -113.1494 -2.2955 37.4351 0.3588

JOB |

Energies

Energy Value Units
SCF Done: -927.549155663 Eh
Zero-point correction 0.523292 Eh
Thermal correction to Energy 0.546773 Eh
Thermal correction to Enthalpy 0.547717 Eh
Thermal correction to Gibbs Free Energy 0.468709 Eh
Sum of electronic and zero-point Energies -927.025863 Eh
Sum of electronic and thermal Energies -927.002383 Eh
Sum of electronic and thermal Enthalpies -927.001439 Eh
Sum of electronic and thermal Free Energies -927.080447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1525 0.0627 0.1107 0.1986

Quadrupole moment

XX YY ZZ XY XZ YZ
133.3912 -108.0801 -113.0151 10.6466 -34.7481 1.6571

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