GENERAL INFO

Title: 000212802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -1294.99571983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3510 -3.6886 -0.3445 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2093 -175.9655 -171.4484 -27.4348 3.3385 0.6475

JOB |

Energies

Energy Value Units
SCF Done: -1294.99571818 Eh
Zero-point correction 0.463200 Eh
Thermal correction to Energy 0.489720 Eh
Thermal correction to Enthalpy 0.490665 Eh
Thermal correction to Gibbs Free Energy 0.402461 Eh
Sum of electronic and zero-point Energies -1294.532518 Eh
Sum of electronic and thermal Energies -1294.505998 Eh
Sum of electronic and thermal Enthalpies -1294.505054 Eh
Sum of electronic and thermal Free Energies -1294.593257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1706 3.7297 0.5179 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2055 -179.2237 -171.5093 27.7280 -1.9102 1.2621

JOB |

Energies

Energy Value Units
SCF Done: -1294.99571818 Eh
Zero-point correction 0.463200 Eh
Thermal correction to Energy 0.489720 Eh
Thermal correction to Enthalpy 0.490665 Eh
Thermal correction to Gibbs Free Energy 0.402461 Eh
Sum of electronic and zero-point Energies -1294.532518 Eh
Sum of electronic and thermal Energies -1294.505998 Eh
Sum of electronic and thermal Enthalpies -1294.505054 Eh
Sum of electronic and thermal Free Energies -1294.593257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1706 3.7297 0.5179 3.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2055 -179.2237 -171.5093 27.7280 -1.9102 1.2621

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