GENERAL INFO

Title: 000297864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N4O6
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: -1598.56875621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0421 1.4555 0.0456 1.4568

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9710 -178.2756 -195.4050 4.5271 -19.2871 -15.5108

JOB |

Energies

Energy Value Units
SCF Done: -1598.56874183 Eh
Zero-point correction 0.472558 Eh
Thermal correction to Energy 0.504745 Eh
Thermal correction to Enthalpy 0.505689 Eh
Thermal correction to Gibbs Free Energy 0.403896 Eh
Sum of electronic and zero-point Energies -1598.096184 Eh
Sum of electronic and thermal Energies -1598.063997 Eh
Sum of electronic and thermal Enthalpies -1598.063053 Eh
Sum of electronic and thermal Free Energies -1598.164846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 -1.2966 0.6097 1.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3132 -175.4167 -207.2899 11.1139 12.4358 0.5796

Report data Creative Commons License
This HTML file Creative Commons License