GENERAL INFO

Title: 000238492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N4
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: -839.570176918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5727 -0.0012 0.0020 3.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5068 -111.1018 -119.9110 -0.0022 0.0027 -1.7625

JOB |

Energies

Energy Value Units
SCF Done: -839.570232369 Eh
Zero-point correction 0.336253 Eh
Thermal correction to Energy 0.353533 Eh
Thermal correction to Enthalpy 0.354477 Eh
Thermal correction to Gibbs Free Energy 0.288421 Eh
Sum of electronic and zero-point Energies -839.233980 Eh
Sum of electronic and thermal Energies -839.216699 Eh
Sum of electronic and thermal Enthalpies -839.215755 Eh
Sum of electronic and thermal Free Energies -839.281811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5733 0.0003 0.0008 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6715 -110.8204 -120.1930 -0.0008 -0.0008 -0.7470

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