GENERAL INFO

Title: 000026514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -690.921779807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3252 1.1112 -2.7678 3.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8126 -99.4021 -97.9514 -7.2977 6.2431 0.2856

JOB |

Energies

Energy Value Units
SCF Done: -690.921819991 Eh
Zero-point correction 0.377345 Eh
Thermal correction to Energy 0.396124 Eh
Thermal correction to Enthalpy 0.397068 Eh
Thermal correction to Gibbs Free Energy 0.328839 Eh
Sum of electronic and zero-point Energies -690.544475 Eh
Sum of electronic and thermal Energies -690.525696 Eh
Sum of electronic and thermal Enthalpies -690.524752 Eh
Sum of electronic and thermal Free Energies -690.592981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3403 -0.7351 2.8786 3.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4324 -100.0274 -98.0770 5.8240 -6.7799 0.7269

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