GENERAL INFO

Title: 000060931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 3 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: -1246.25053925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9482 1.6477 0.3873 6.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3451 -172.0601 -174.1189 1.7201 -2.4993 -1.4708

JOB |

Energies

Energy Value Units
SCF Done: -1246.25041172 Eh
Zero-point correction 0.511454 Eh
Thermal correction to Energy 0.536893 Eh
Thermal correction to Enthalpy 0.537837 Eh
Thermal correction to Gibbs Free Energy 0.453440 Eh
Sum of electronic and zero-point Energies -1245.738958 Eh
Sum of electronic and thermal Energies -1245.713519 Eh
Sum of electronic and thermal Enthalpies -1245.712574 Eh
Sum of electronic and thermal Free Energies -1245.796972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0048 -1.4668 -0.1762 6.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0522 -172.9703 -173.5175 0.7789 1.0971 -1.4738

Report data Creative Commons License
This HTML file Creative Commons License