GENERAL INFO

Title: 000147933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1138.03430061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0075 1.6899 1.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2270 -123.6017 -165.9614 -39.9541 0.2096 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1138.03428681 Eh
Zero-point correction 0.432288 Eh
Thermal correction to Energy 0.459373 Eh
Thermal correction to Enthalpy 0.460318 Eh
Thermal correction to Gibbs Free Energy 0.372265 Eh
Sum of electronic and zero-point Energies -1137.601998 Eh
Sum of electronic and thermal Energies -1137.574913 Eh
Sum of electronic and thermal Enthalpies -1137.573969 Eh
Sum of electronic and thermal Free Energies -1137.662021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0040 -1.6898 1.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6217 -124.2074 -165.9416 40.3916 0.1010 -0.0067

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