GENERAL INFO

Title: 000037658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25367
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: -885.987800528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0504 1.3849 -0.4744 2.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7695 -129.6424 -128.7558 -1.4174 -0.4341 -2.5071

JOB |

Energies

Energy Value Units
SCF Done: -885.987697820 Eh
Zero-point correction 0.411370 Eh
Thermal correction to Energy 0.432821 Eh
Thermal correction to Enthalpy 0.433765 Eh
Thermal correction to Gibbs Free Energy 0.358977 Eh
Sum of electronic and zero-point Energies -885.576328 Eh
Sum of electronic and thermal Energies -885.554877 Eh
Sum of electronic and thermal Enthalpies -885.553932 Eh
Sum of electronic and thermal Free Energies -885.628721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4980 -0.0281 0.3297 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6982 -127.4031 -128.9552 1.4186 -1.7132 1.9642

Report data Creative Commons License
This HTML file Creative Commons License