GENERAL INFO

Title: 000068050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 N 3 O 1
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: -1209.07140464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0801 1.1795 -2.9442 3.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7478 -133.1579 -170.7030 -0.8461 -1.9005 -0.1500

JOB |

Energies

Energy Value Units
SCF Done: -1209.07144104 Eh
Zero-point correction 0.501969 Eh
Thermal correction to Energy 0.532357 Eh
Thermal correction to Enthalpy 0.533301 Eh
Thermal correction to Gibbs Free Energy 0.437980 Eh
Sum of electronic and zero-point Energies -1208.569472 Eh
Sum of electronic and thermal Energies -1208.539085 Eh
Sum of electronic and thermal Enthalpies -1208.538140 Eh
Sum of electronic and thermal Free Energies -1208.633461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 -1.1770 -2.8599 3.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0870 -133.9029 -170.8504 0.2926 0.5779 -2.1401

Report data Creative Commons License
This HTML file Creative Commons License