GENERAL INFO

Title: 000158987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 O 3
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: -1211.92377626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3947 -2.7934 3.8720 4.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2508 -175.1930 -153.5956 -10.3734 7.3938 -7.2824

JOB |

Energies

Energy Value Units
SCF Done: -1211.92368230 Eh
Zero-point correction 0.499139 Eh
Thermal correction to Energy 0.526144 Eh
Thermal correction to Enthalpy 0.527089 Eh
Thermal correction to Gibbs Free Energy 0.440032 Eh
Sum of electronic and zero-point Energies -1211.424543 Eh
Sum of electronic and thermal Energies -1211.397538 Eh
Sum of electronic and thermal Enthalpies -1211.396594 Eh
Sum of electronic and thermal Free Energies -1211.483650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3242 3.0258 3.6999 4.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8364 -174.6368 -154.7800 -10.5864 -6.9971 8.2622

Report data Creative Commons License
This HTML file Creative Commons License