GENERAL INFO

Title: 000198031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 6 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: -1332.10782405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2286 0.5324 -1.2942 1.8622

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0602 -176.7787 -172.3555 1.7368 -6.8875 -0.1530

JOB |

Energies

Energy Value Units
SCF Done: -1332.10786417 Eh
Zero-point correction 0.463537 Eh
Thermal correction to Energy 0.490276 Eh
Thermal correction to Enthalpy 0.491220 Eh
Thermal correction to Gibbs Free Energy 0.402881 Eh
Sum of electronic and zero-point Energies -1331.644328 Eh
Sum of electronic and thermal Energies -1331.617588 Eh
Sum of electronic and thermal Enthalpies -1331.616644 Eh
Sum of electronic and thermal Free Energies -1331.704983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2305 0.6506 1.2375 1.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7831 -176.8343 -172.3389 -2.3160 -6.5068 0.3782

Report data Creative Commons License
This HTML file Creative Commons License