GENERAL INFO

Title: 000116319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -889.474556129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1835 -2.5708 2.4872 5.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
39.7806 -97.8724 -100.9876 -18.6690 3.4882 1.6390

JOB |

Energies

Energy Value Units
SCF Done: -889.474549684 Eh
Zero-point correction 0.514311 Eh
Thermal correction to Energy 0.538711 Eh
Thermal correction to Enthalpy 0.539655 Eh
Thermal correction to Gibbs Free Energy 0.458479 Eh
Sum of electronic and zero-point Energies -888.960239 Eh
Sum of electronic and thermal Energies -888.935839 Eh
Sum of electronic and thermal Enthalpies -888.934895 Eh
Sum of electronic and thermal Free Energies -889.016071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4676 2.9510 -1.9018 4.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
39.6305 -99.2791 -100.0521 17.4368 -3.1032 1.6780

Report data Creative Commons License
This HTML file Creative Commons License