GENERAL INFO

Title: 000275964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N4O6
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: -1597.25339299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9824 2.9334 3.0078 4.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2483 -198.4921 -205.5145 6.1668 -12.5061 -18.1637

JOB |

Energies

Energy Value Units
SCF Done: -1597.25332567 Eh
Zero-point correction 0.446097 Eh
Thermal correction to Energy 0.478153 Eh
Thermal correction to Enthalpy 0.479097 Eh
Thermal correction to Gibbs Free Energy 0.379949 Eh
Sum of electronic and zero-point Energies -1596.807228 Eh
Sum of electronic and thermal Energies -1596.775173 Eh
Sum of electronic and thermal Enthalpies -1596.774229 Eh
Sum of electronic and thermal Free Energies -1596.873377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5978 -3.9803 1.5541 4.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3798 -217.9627 -184.4363 3.6756 14.1244 9.3350

Report data Creative Commons License
This HTML file Creative Commons License