GENERAL INFO

Title: 000251007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N4O
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: -763.721165466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4904 5.2258 0.4126 5.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3671 -100.1307 -107.8440 7.2489 -0.3801 1.1282

JOB |

Energies

Energy Value Units
SCF Done: -763.721100278 Eh
Zero-point correction 0.335358 Eh
Thermal correction to Energy 0.354766 Eh
Thermal correction to Enthalpy 0.355710 Eh
Thermal correction to Gibbs Free Energy 0.284662 Eh
Sum of electronic and zero-point Energies -763.385742 Eh
Sum of electronic and thermal Energies -763.366334 Eh
Sum of electronic and thermal Enthalpies -763.365390 Eh
Sum of electronic and thermal Free Energies -763.436438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2850 5.0521 0.7377 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7046 -98.1910 -107.8574 6.6225 0.0622 0.9760

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