GENERAL INFO

Title: 000200007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.980215206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.2149 -0.0006 0.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9872 -129.5188 -131.8383 -0.0144 -4.2442 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -885.980215015 Eh
Zero-point correction 0.414084 Eh
Thermal correction to Energy 0.434546 Eh
Thermal correction to Enthalpy 0.435490 Eh
Thermal correction to Gibbs Free Energy 0.360368 Eh
Sum of electronic and zero-point Energies -885.566131 Eh
Sum of electronic and thermal Energies -885.545669 Eh
Sum of electronic and thermal Enthalpies -885.544725 Eh
Sum of electronic and thermal Free Energies -885.619847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.2149 0.0000 0.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9569 -129.5366 -131.8685 -0.0025 -4.2339 0.0078

Report data Creative Commons License
This HTML file Creative Commons License