GENERAL INFO

Title: 000047786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1074.32531314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5409 0.8199 0.0319 2.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0784 -134.9935 -155.4567 7.8521 1.0572 -2.1950

JOB |

Energies

Energy Value Units
SCF Done: -1074.32531107 Eh
Zero-point correction 0.426666 Eh
Thermal correction to Energy 0.450544 Eh
Thermal correction to Enthalpy 0.451488 Eh
Thermal correction to Gibbs Free Energy 0.369108 Eh
Sum of electronic and zero-point Energies -1073.898645 Eh
Sum of electronic and thermal Energies -1073.874767 Eh
Sum of electronic and thermal Enthalpies -1073.873823 Eh
Sum of electronic and thermal Free Energies -1073.956203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5362 0.8337 -0.0376 2.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.0426 -134.9971 -155.4325 -7.3785 0.8168 2.2565

Report data Creative Commons License
This HTML file Creative Commons License