GENERAL INFO

Title: 000256195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163195
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: -763.435147565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7954 -3.9906 3.3507 5.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3187 -110.5132 -116.3148 2.1366 6.4250 9.1856

JOB |

Energies

Energy Value Units
SCF Done: -763.435136078 Eh
Zero-point correction 0.321432 Eh
Thermal correction to Energy 0.338189 Eh
Thermal correction to Enthalpy 0.339133 Eh
Thermal correction to Gibbs Free Energy 0.275854 Eh
Sum of electronic and zero-point Energies -763.113704 Eh
Sum of electronic and thermal Energies -763.096947 Eh
Sum of electronic and thermal Enthalpies -763.096003 Eh
Sum of electronic and thermal Free Energies -763.159282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6770 -4.8677 -1.1309 5.2712

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6778 -120.4395 -105.8021 -8.3133 2.7580 -0.8465

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