GENERAL INFO

Title: 000194256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 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: -1096.36914300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5516 -3.0110 1.1217 3.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4337 -149.4387 -150.7561 -3.5545 4.3412 -2.5877

JOB |

Energies

Energy Value Units
SCF Done: -1096.36919976 Eh
Zero-point correction 0.447403 Eh
Thermal correction to Energy 0.469487 Eh
Thermal correction to Enthalpy 0.470431 Eh
Thermal correction to Gibbs Free Energy 0.397158 Eh
Sum of electronic and zero-point Energies -1095.921797 Eh
Sum of electronic and thermal Energies -1095.899713 Eh
Sum of electronic and thermal Enthalpies -1095.898769 Eh
Sum of electronic and thermal Free Energies -1095.972042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5653 3.0581 -0.9652 3.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7245 -149.6930 -150.8714 4.0369 -4.1134 -2.5384

Report data Creative Commons License
This HTML file Creative Commons License