GENERAL INFO

Title: 000210890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126782
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: -795.520893007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4166 4.0083 -3.3056 6.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5582 -106.3974 -101.1886 19.1821 -11.2528 5.2062

JOB |

Energies

Energy Value Units
SCF Done: -795.520785042 Eh
Zero-point correction 0.299555 Eh
Thermal correction to Energy 0.316764 Eh
Thermal correction to Enthalpy 0.317708 Eh
Thermal correction to Gibbs Free Energy 0.253594 Eh
Sum of electronic and zero-point Energies -795.221230 Eh
Sum of electronic and thermal Energies -795.204021 Eh
Sum of electronic and thermal Enthalpies -795.203077 Eh
Sum of electronic and thermal Free Energies -795.267191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5515 -3.3821 3.8220 6.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3814 -105.5384 -103.5146 -16.4626 13.1198 6.4401

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