GENERAL INFO

Title: 000145185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -765.836238320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4002 0.6305 0.3806 7.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3225 -95.6022 -110.9252 0.6857 -0.7193 -0.9702

JOB |

Energies

Energy Value Units
SCF Done: -765.836233323 Eh
Zero-point correction 0.369638 Eh
Thermal correction to Energy 0.387079 Eh
Thermal correction to Enthalpy 0.388023 Eh
Thermal correction to Gibbs Free Energy 0.325137 Eh
Sum of electronic and zero-point Energies -765.466595 Eh
Sum of electronic and thermal Energies -765.449154 Eh
Sum of electronic and thermal Enthalpies -765.448210 Eh
Sum of electronic and thermal Free Energies -765.511097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4078 0.5206 0.3986 7.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8222 -95.6098 -110.9027 0.6395 -0.6574 -1.1156

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