GENERAL INFO

Title: 000196855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -1102.25055292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5818 -0.4506 -2.0251 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1188 -152.3856 -143.2687 -16.0312 16.1608 -8.1525

JOB |

Energies

Energy Value Units
SCF Done: -1102.25055203 Eh
Zero-point correction 0.466959 Eh
Thermal correction to Energy 0.495709 Eh
Thermal correction to Enthalpy 0.496654 Eh
Thermal correction to Gibbs Free Energy 0.400112 Eh
Sum of electronic and zero-point Energies -1101.783593 Eh
Sum of electronic and thermal Energies -1101.754843 Eh
Sum of electronic and thermal Enthalpies -1101.753898 Eh
Sum of electronic and thermal Free Energies -1101.850440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5673 0.1609 2.0863 3.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9201 -148.9253 -146.3200 17.2905 -14.5234 -9.3983

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