GENERAL INFO

Title: 000262160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O2
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: -809.208167491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0183 -0.0109 0.0122 0.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6264 -103.8453 -115.2084 17.8665 46.0142 0.2248

JOB |

Energies

Energy Value Units
SCF Done: -809.208090408 Eh
Zero-point correction 0.405385 Eh
Thermal correction to Energy 0.426996 Eh
Thermal correction to Enthalpy 0.427940 Eh
Thermal correction to Gibbs Free Energy 0.348719 Eh
Sum of electronic and zero-point Energies -808.802706 Eh
Sum of electronic and thermal Energies -808.781094 Eh
Sum of electronic and thermal Enthalpies -808.780150 Eh
Sum of electronic and thermal Free Energies -808.859372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0183 0.0096 -0.0134 0.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9075 -104.3783 -115.4004 -23.8210 -43.7639 -1.5929

Report data Creative Commons License
This HTML file Creative Commons License