GENERAL INFO

Title: 000201707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1175.11869797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5834 -0.6966 -2.0054 3.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3526 -157.1499 -162.6010 0.4451 -1.0039 -3.5050

JOB |

Energies

Energy Value Units
SCF Done: -1175.11826806 Eh
Zero-point correction 0.518572 Eh
Thermal correction to Energy 0.543174 Eh
Thermal correction to Enthalpy 0.544118 Eh
Thermal correction to Gibbs Free Energy 0.464552 Eh
Sum of electronic and zero-point Energies -1174.599696 Eh
Sum of electronic and thermal Energies -1174.575094 Eh
Sum of electronic and thermal Enthalpies -1174.574150 Eh
Sum of electronic and thermal Free Energies -1174.653716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5299 0.1379 -2.1796 3.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4940 -156.7790 -162.7817 -2.2527 -0.8890 2.2937

Report data Creative Commons License
This HTML file Creative Commons License