GENERAL INFO

Title: 000149059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4
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: -759.782725943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7803 -0.0003 -0.0017 2.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9954 -86.5806 -110.5703 -0.0046 0.0023 -3.4730

JOB |

Energies

Energy Value Units
SCF Done: -759.782713033 Eh
Zero-point correction 0.252343 Eh
Thermal correction to Energy 0.267752 Eh
Thermal correction to Enthalpy 0.268696 Eh
Thermal correction to Gibbs Free Energy 0.208286 Eh
Sum of electronic and zero-point Energies -759.530370 Eh
Sum of electronic and thermal Energies -759.514961 Eh
Sum of electronic and thermal Enthalpies -759.514017 Eh
Sum of electronic and thermal Free Energies -759.574427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7803 0.0003 0.0019 2.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6144 -86.9527 -110.1975 0.0049 0.0011 4.5669

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