GENERAL INFO

Title: 000097407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1036.28695718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9530 -4.0491 0.7700 4.5609

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1966 -135.1903 -138.3910 1.1986 -0.6239 0.4893

JOB |

Energies

Energy Value Units
SCF Done: -1036.28690723 Eh
Zero-point correction 0.418154 Eh
Thermal correction to Energy 0.442790 Eh
Thermal correction to Enthalpy 0.443734 Eh
Thermal correction to Gibbs Free Energy 0.359151 Eh
Sum of electronic and zero-point Energies -1035.868753 Eh
Sum of electronic and thermal Energies -1035.844117 Eh
Sum of electronic and thermal Enthalpies -1035.843173 Eh
Sum of electronic and thermal Free Energies -1035.927756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7860 4.1496 -0.6275 4.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8857 -135.4577 -138.3224 -2.4132 0.6458 0.5270

Report data Creative Commons License
This HTML file Creative Commons License