GENERAL INFO

Title: 000064212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -808.953659627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1639 -2.2414 -2.7296 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9420 -114.1846 -115.3134 1.6423 4.4189 1.0273

JOB |

Energies

Energy Value Units
SCF Done: -808.953243545 Eh
Zero-point correction 0.398950 Eh
Thermal correction to Energy 0.415133 Eh
Thermal correction to Enthalpy 0.416077 Eh
Thermal correction to Gibbs Free Energy 0.355103 Eh
Sum of electronic and zero-point Energies -808.554293 Eh
Sum of electronic and thermal Energies -808.538111 Eh
Sum of electronic and thermal Enthalpies -808.537166 Eh
Sum of electronic and thermal Free Energies -808.598141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 -3.2815 -1.2989 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8842 -113.4529 -116.1408 3.4519 3.1225 -0.1823

Report data Creative Commons License
This HTML file Creative Commons License