GENERAL INFO

Title: 000074978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 4
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: -763.373228426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4047 6.7126 1.6319 7.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8860 -125.5927 -108.1738 0.4681 -11.8983 -0.9560

JOB |

Energies

Energy Value Units
SCF Done: -763.373104897 Eh
Zero-point correction 0.319157 Eh
Thermal correction to Energy 0.336865 Eh
Thermal correction to Enthalpy 0.337809 Eh
Thermal correction to Gibbs Free Energy 0.272475 Eh
Sum of electronic and zero-point Energies -763.053948 Eh
Sum of electronic and thermal Energies -763.036240 Eh
Sum of electronic and thermal Enthalpies -763.035295 Eh
Sum of electronic and thermal Free Energies -763.100630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1738 -6.6835 -1.9099 7.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8141 -127.0204 -110.4352 -0.8472 11.2364 -1.7317

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