GENERAL INFO

Title: 000260594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159379
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: -951.798304017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6318 -1.3124 -8.4953 9.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0494 -125.5466 -155.0155 4.1092 0.6470 -3.9487

JOB |

Energies

Energy Value Units
SCF Done: -951.798228020 Eh
Zero-point correction 0.335245 Eh
Thermal correction to Energy 0.355095 Eh
Thermal correction to Enthalpy 0.356039 Eh
Thermal correction to Gibbs Free Energy 0.282499 Eh
Sum of electronic and zero-point Energies -951.462983 Eh
Sum of electronic and thermal Energies -951.443133 Eh
Sum of electronic and thermal Enthalpies -951.442189 Eh
Sum of electronic and thermal Free Energies -951.515729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1642 -9.2196 -0.5820 9.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8178 -144.1515 -125.7393 -6.6546 -2.5995 -3.8442

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