GENERAL INFO

Title: 000201564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 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: -887.914702743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 0.1779 0.0178 0.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
434.2366 -103.4604 -124.8194 -1.8784 7.9185 3.4960

JOB |

Energies

Energy Value Units
SCF Done: -887.914647057 Eh
Zero-point correction 0.461581 Eh
Thermal correction to Energy 0.483638 Eh
Thermal correction to Enthalpy 0.484582 Eh
Thermal correction to Gibbs Free Energy 0.404827 Eh
Sum of electronic and zero-point Energies -887.453066 Eh
Sum of electronic and thermal Energies -887.431010 Eh
Sum of electronic and thermal Enthalpies -887.430065 Eh
Sum of electronic and thermal Free Energies -887.509820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 -0.0001 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
434.2161 -102.9606 -125.3007 -0.5343 8.8513 1.0892

Report data Creative Commons License
This HTML file Creative Commons License