GENERAL INFO

Title: 000041099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27672
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -888.754930363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7129 -2.5778 2.2886 9.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3988 -139.8762 -127.2816 8.5311 -8.0574 2.7073

JOB |

Energies

Energy Value Units
SCF Done: -888.754862220 Eh
Zero-point correction 0.480298 Eh
Thermal correction to Energy 0.506149 Eh
Thermal correction to Enthalpy 0.507093 Eh
Thermal correction to Gibbs Free Energy 0.420084 Eh
Sum of electronic and zero-point Energies -888.274564 Eh
Sum of electronic and thermal Energies -888.248713 Eh
Sum of electronic and thermal Enthalpies -888.247769 Eh
Sum of electronic and thermal Free Energies -888.334778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8037 2.2981 -2.2406 9.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7589 -138.9793 -129.2129 -7.6886 5.6307 4.6368

Report data Creative Commons License
This HTML file Creative Commons License