GENERAL INFO

Title: 000249136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4
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: -835.993085642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7843 1.4309 -1.2806 4.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0132 -101.1320 -122.4794 -9.3665 4.2019 -6.6022

JOB |

Energies

Energy Value Units
SCF Done: -835.993087026 Eh
Zero-point correction 0.266541 Eh
Thermal correction to Energy 0.283283 Eh
Thermal correction to Enthalpy 0.284227 Eh
Thermal correction to Gibbs Free Energy 0.221831 Eh
Sum of electronic and zero-point Energies -835.726546 Eh
Sum of electronic and thermal Energies -835.709804 Eh
Sum of electronic and thermal Enthalpies -835.708860 Eh
Sum of electronic and thermal Free Energies -835.771256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0737 0.3654 1.1318 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6608 -102.4225 -123.8882 -1.0246 4.3216 2.2856

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