GENERAL INFO

Title: 000048968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -984.606201471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4141 -1.3779 -0.0410 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2778 -136.7176 -143.9937 17.0857 4.1093 0.0304

JOB |

Energies

Energy Value Units
SCF Done: -984.606162049 Eh
Zero-point correction 0.470931 Eh
Thermal correction to Energy 0.494751 Eh
Thermal correction to Enthalpy 0.495696 Eh
Thermal correction to Gibbs Free Energy 0.413777 Eh
Sum of electronic and zero-point Energies -984.135231 Eh
Sum of electronic and thermal Energies -984.111411 Eh
Sum of electronic and thermal Enthalpies -984.110466 Eh
Sum of electronic and thermal Free Energies -984.192385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4285 1.3603 0.1012 1.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5472 -136.3531 -143.9775 -17.3343 -4.8788 0.3995

Report data Creative Commons License
This HTML file Creative Commons License