GENERAL INFO

Title: 000206632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N6
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: -871.684958354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8218 -0.1081 0.2741 4.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2403 -94.3645 -121.0288 0.4156 0.4222 2.7865

JOB |

Energies

Energy Value Units
SCF Done: -871.684955464 Eh
Zero-point correction 0.312822 Eh
Thermal correction to Energy 0.330080 Eh
Thermal correction to Enthalpy 0.331024 Eh
Thermal correction to Gibbs Free Energy 0.266665 Eh
Sum of electronic and zero-point Energies -871.372134 Eh
Sum of electronic and thermal Energies -871.354875 Eh
Sum of electronic and thermal Enthalpies -871.353931 Eh
Sum of electronic and thermal Free Energies -871.418291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8173 0.2027 -0.2960 4.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7130 -94.3423 -121.0614 -1.0593 -0.5135 2.5220

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