GENERAL INFO

Title: 000212804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24N6O4
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: -1594.36002894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2406 -3.1222 -2.3358 3.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0789 -209.3057 -191.4474 -7.5802 -10.1116 -14.2005

JOB |

Energies

Energy Value Units
SCF Done: -1594.36011628 Eh
Zero-point correction 0.458950 Eh
Thermal correction to Energy 0.488049 Eh
Thermal correction to Enthalpy 0.488993 Eh
Thermal correction to Gibbs Free Energy 0.392012 Eh
Sum of electronic and zero-point Energies -1593.901167 Eh
Sum of electronic and thermal Energies -1593.872067 Eh
Sum of electronic and thermal Enthalpies -1593.871123 Eh
Sum of electronic and thermal Free Energies -1593.968104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2285 2.5945 2.9107 3.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2991 -203.6871 -197.3253 5.5750 11.5639 -16.8853

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