GENERAL INFO

Title: 000028306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 1
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: -1115.73886024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2667 -1.1774 0.6853 1.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9923 -155.8963 -162.5663 5.4798 3.5342 -6.1496

JOB |

Energies

Energy Value Units
SCF Done: -1115.73891625 Eh
Zero-point correction 0.487618 Eh
Thermal correction to Energy 0.511468 Eh
Thermal correction to Enthalpy 0.512413 Eh
Thermal correction to Gibbs Free Energy 0.434932 Eh
Sum of electronic and zero-point Energies -1115.251299 Eh
Sum of electronic and thermal Energies -1115.227448 Eh
Sum of electronic and thermal Enthalpies -1115.226504 Eh
Sum of electronic and thermal Free Energies -1115.303984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0528 1.3729 0.6863 1.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8663 -153.7701 -162.6417 5.3095 -4.5033 5.5838

Report data Creative Commons License
This HTML file Creative Commons License