GENERAL INFO

Title: 000160623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -991.755726822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8364 -1.1628 -1.3479 1.9669

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8491 -135.4084 -138.5207 -5.0500 1.5172 7.6838

JOB |

Energies

Energy Value Units
SCF Done: -991.755681847 Eh
Zero-point correction 0.357523 Eh
Thermal correction to Energy 0.377568 Eh
Thermal correction to Enthalpy 0.378512 Eh
Thermal correction to Gibbs Free Energy 0.305962 Eh
Sum of electronic and zero-point Energies -991.398159 Eh
Sum of electronic and thermal Energies -991.378114 Eh
Sum of electronic and thermal Enthalpies -991.377170 Eh
Sum of electronic and thermal Free Energies -991.449720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5278 1.3860 -1.2915 1.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1810 -137.4793 -139.2421 -4.8726 0.4141 -7.7775

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