GENERAL INFO

Title: 000216545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N6O3
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: -1481.17291443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5532 -3.1856 -0.9291 4.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5330 -190.4761 -183.2994 -14.4538 -7.7705 4.2204

JOB |

Energies

Energy Value Units
SCF Done: -1481.17294092 Eh
Zero-point correction 0.448804 Eh
Thermal correction to Energy 0.476515 Eh
Thermal correction to Enthalpy 0.477459 Eh
Thermal correction to Gibbs Free Energy 0.387167 Eh
Sum of electronic and zero-point Energies -1480.724137 Eh
Sum of electronic and thermal Energies -1480.696426 Eh
Sum of electronic and thermal Enthalpies -1480.695482 Eh
Sum of electronic and thermal Free Energies -1480.785774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6087 3.1013 1.0522 4.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3155 -185.3697 -189.4297 -15.5906 -2.2294 -4.7751

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