GENERAL INFO

Title: 000233138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6
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: -795.569729708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 3.5268 -0.0084 3.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5860 -103.7321 -108.5306 3.3943 0.0021 -0.0383

JOB |

Energies

Energy Value Units
SCF Done: -795.569718007 Eh
Zero-point correction 0.295577 Eh
Thermal correction to Energy 0.313456 Eh
Thermal correction to Enthalpy 0.314400 Eh
Thermal correction to Gibbs Free Energy 0.249124 Eh
Sum of electronic and zero-point Energies -795.274141 Eh
Sum of electronic and thermal Energies -795.256262 Eh
Sum of electronic and thermal Enthalpies -795.255318 Eh
Sum of electronic and thermal Free Energies -795.320594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5969 3.5389 0.0013 3.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5638 -104.2704 -108.5307 -3.3008 -0.0079 0.0047

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