GENERAL INFO

Title: 000146286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 N 8
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: -990.489917845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -2.0508 0.3954 2.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8192 -136.2793 -131.6395 0.2656 1.4225 0.9491

JOB |

Energies

Energy Value Units
SCF Done: -990.489853371 Eh
Zero-point correction 0.501043 Eh
Thermal correction to Energy 0.524545 Eh
Thermal correction to Enthalpy 0.525489 Eh
Thermal correction to Gibbs Free Energy 0.452146 Eh
Sum of electronic and zero-point Energies -989.988810 Eh
Sum of electronic and thermal Energies -989.965309 Eh
Sum of electronic and thermal Enthalpies -989.964364 Eh
Sum of electronic and thermal Free Energies -990.037708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.6169 1.9952 2.0884

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8223 -131.8855 -136.1085 1.3806 0.4353 1.4238

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