GENERAL INFO

Title: 000281046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4
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: -763.406618756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6553 1.8675 2.4732 4.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0248 -112.5073 -108.8166 2.5243 -2.5462 -5.3466

JOB |

Energies

Energy Value Units
SCF Done: -763.406633938 Eh
Zero-point correction 0.321612 Eh
Thermal correction to Energy 0.337959 Eh
Thermal correction to Enthalpy 0.338903 Eh
Thermal correction to Gibbs Free Energy 0.276926 Eh
Sum of electronic and zero-point Energies -763.085022 Eh
Sum of electronic and thermal Energies -763.068675 Eh
Sum of electronic and thermal Enthalpies -763.067731 Eh
Sum of electronic and thermal Free Energies -763.129708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7014 -1.7324 -2.5212 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9900 -111.9422 -109.3880 -3.0977 1.7881 -5.4657

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