GENERAL INFO

Title: 000246671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151542
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: -762.228009339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7378 -4.7442 -0.8445 5.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5753 -115.3796 -97.7835 -2.2839 2.6544 1.8413

JOB |

Energies

Energy Value Units
SCF Done: -762.227986743 Eh
Zero-point correction 0.298508 Eh
Thermal correction to Energy 0.315676 Eh
Thermal correction to Enthalpy 0.316620 Eh
Thermal correction to Gibbs Free Energy 0.251816 Eh
Sum of electronic and zero-point Energies -761.929479 Eh
Sum of electronic and thermal Energies -761.912311 Eh
Sum of electronic and thermal Enthalpies -761.911366 Eh
Sum of electronic and thermal Free Energies -761.976171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5297 4.8303 0.7575 5.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1337 -116.0197 -97.4912 1.9604 -0.7585 1.1800

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