GENERAL INFO

Title: 000282329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N4
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: -837.137379269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1789 -0.6466 0.0176 2.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3814 -111.4600 -113.9647 -11.2040 -0.0250 0.0541

JOB |

Energies

Energy Value Units
SCF Done: -837.137375747 Eh
Zero-point correction 0.285851 Eh
Thermal correction to Energy 0.302373 Eh
Thermal correction to Enthalpy 0.303318 Eh
Thermal correction to Gibbs Free Energy 0.240623 Eh
Sum of electronic and zero-point Energies -836.851525 Eh
Sum of electronic and thermal Energies -836.835002 Eh
Sum of electronic and thermal Enthalpies -836.834058 Eh
Sum of electronic and thermal Free Energies -836.896753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8464 1.3259 -0.0225 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3812 -104.9906 -113.9635 7.4590 0.0418 0.0436

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