GENERAL INFO

Title: 000266251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N6O2
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: -1331.02046101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -3.5253 0.2080 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7326 -176.3590 -172.6406 -0.0805 -1.3579 0.3062

JOB |

Energies

Energy Value Units
SCF Done: -1331.02049182 Eh
Zero-point correction 0.449004 Eh
Thermal correction to Energy 0.476891 Eh
Thermal correction to Enthalpy 0.477835 Eh
Thermal correction to Gibbs Free Energy 0.387974 Eh
Sum of electronic and zero-point Energies -1330.571487 Eh
Sum of electronic and thermal Energies -1330.543601 Eh
Sum of electronic and thermal Enthalpies -1330.542656 Eh
Sum of electronic and thermal Free Energies -1330.632518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0147 3.5306 0.0474 3.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3228 -173.1470 -173.0353 -0.0120 2.1520 -0.1302

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