GENERAL INFO

Title: 000212791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N6O
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: -1332.11312208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8342 -1.2196 -0.7105 1.6396

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2234 -184.2653 -173.7510 -19.4156 3.2936 4.3249

JOB |

Energies

Energy Value Units
SCF Done: -1332.11315357 Eh
Zero-point correction 0.463698 Eh
Thermal correction to Energy 0.488869 Eh
Thermal correction to Enthalpy 0.489814 Eh
Thermal correction to Gibbs Free Energy 0.407024 Eh
Sum of electronic and zero-point Energies -1331.649456 Eh
Sum of electronic and thermal Energies -1331.624284 Eh
Sum of electronic and thermal Enthalpies -1331.623340 Eh
Sum of electronic and thermal Free Energies -1331.706130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8350 1.1951 -0.7497 1.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2806 -184.5253 -173.5450 -19.5534 -2.7666 -3.8168

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