GENERAL INFO

Title: 000278298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O2
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: -951.888350788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9247 -1.5799 -1.8753 4.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5997 -123.2862 -124.2209 -3.0862 5.1928 7.4708

JOB |

Energies

Energy Value Units
SCF Done: -951.888409750 Eh
Zero-point correction 0.337985 Eh
Thermal correction to Energy 0.357292 Eh
Thermal correction to Enthalpy 0.358236 Eh
Thermal correction to Gibbs Free Energy 0.288950 Eh
Sum of electronic and zero-point Energies -951.550425 Eh
Sum of electronic and thermal Energies -951.531118 Eh
Sum of electronic and thermal Enthalpies -951.530174 Eh
Sum of electronic and thermal Free Energies -951.599460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0425 -1.2731 1.8601 4.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1108 -123.9770 -124.1445 4.2044 4.5618 -7.7553

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