GENERAL INFO

Title: 000230072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N8
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: -907.278203989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6248 -2.9750 1.5232 3.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1419 -119.2143 -121.8175 -9.8305 1.7154 -1.1979

JOB |

Energies

Energy Value Units
SCF Done: -907.278229449 Eh
Zero-point correction 0.352036 Eh
Thermal correction to Energy 0.373343 Eh
Thermal correction to Enthalpy 0.374287 Eh
Thermal correction to Gibbs Free Energy 0.299642 Eh
Sum of electronic and zero-point Energies -906.926193 Eh
Sum of electronic and thermal Energies -906.904887 Eh
Sum of electronic and thermal Enthalpies -906.903943 Eh
Sum of electronic and thermal Free Energies -906.978588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7205 3.1824 -0.8515 3.7166

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3344 -117.4507 -122.0474 10.6376 0.0534 -1.1531

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