GENERAL INFO

Title: 000290827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N7O2
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: -1385.33670129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6225 1.2918 0.9373 1.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1836 -170.9208 -184.6916 26.7371 17.1769 8.0511

JOB |

Energies

Energy Value Units
SCF Done: -1385.33665847 Eh
Zero-point correction 0.446691 Eh
Thermal correction to Energy 0.476190 Eh
Thermal correction to Enthalpy 0.477134 Eh
Thermal correction to Gibbs Free Energy 0.383237 Eh
Sum of electronic and zero-point Energies -1384.889968 Eh
Sum of electronic and thermal Energies -1384.860468 Eh
Sum of electronic and thermal Enthalpies -1384.859524 Eh
Sum of electronic and thermal Free Energies -1384.953421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5813 1.1915 1.0847 1.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5433 -174.5639 -182.7578 24.2804 20.2338 8.6731

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