GENERAL INFO

Title: 000280701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N4
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: -762.211239888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5293 -3.6688 0.0004 6.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7785 -131.1803 -105.4741 -19.3771 0.0018 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -762.211269654 Eh
Zero-point correction 0.295812 Eh
Thermal correction to Energy 0.313264 Eh
Thermal correction to Enthalpy 0.314209 Eh
Thermal correction to Gibbs Free Energy 0.251969 Eh
Sum of electronic and zero-point Energies -761.915458 Eh
Sum of electronic and thermal Energies -761.898005 Eh
Sum of electronic and thermal Enthalpies -761.897061 Eh
Sum of electronic and thermal Free Energies -761.959300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8489 3.1320 0.0004 6.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0458 -134.5846 -105.4736 -15.0513 0.0024 0.0017

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