GENERAL INFO

Title: 000216957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O2
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: -1205.70673561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2426 1.3173 0.3219 4.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1009 -161.7696 -162.2096 -1.2651 1.5743 -4.6608

JOB |

Energies

Energy Value Units
SCF Done: -1205.70671826 Eh
Zero-point correction 0.455443 Eh
Thermal correction to Energy 0.480698 Eh
Thermal correction to Enthalpy 0.481642 Eh
Thermal correction to Gibbs Free Energy 0.398134 Eh
Sum of electronic and zero-point Energies -1205.251275 Eh
Sum of electronic and thermal Energies -1205.226020 Eh
Sum of electronic and thermal Enthalpies -1205.225076 Eh
Sum of electronic and thermal Free Energies -1205.308585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2192 1.3406 0.4923 4.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7011 -160.7874 -163.0908 -1.7490 1.4381 -4.5441

Report data Creative Commons License
This HTML file Creative Commons License