GENERAL INFO

Title: 000216210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H25N7O3
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: -1574.59880168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2654 2.4209 1.3792 3.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7297 -188.1651 -206.0148 20.3757 22.4941 0.6897

JOB |

Energies

Energy Value Units
SCF Done: -1574.59881149 Eh
Zero-point correction 0.467792 Eh
Thermal correction to Energy 0.500158 Eh
Thermal correction to Enthalpy 0.501102 Eh
Thermal correction to Gibbs Free Energy 0.397585 Eh
Sum of electronic and zero-point Energies -1574.131019 Eh
Sum of electronic and thermal Energies -1574.098654 Eh
Sum of electronic and thermal Enthalpies -1574.097710 Eh
Sum of electronic and thermal Free Energies -1574.201226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2224 2.8010 0.1544 3.0601

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2926 -192.9012 -200.6082 -29.6405 8.0538 6.7886

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