GENERAL INFO

Title: 000113500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 9 O 2
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: -1191.34402484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1738 1.4501 7.6655 7.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.8106 -130.2274 -158.7649 26.4296 -0.0655 -2.9855

JOB |

Energies

Energy Value Units
SCF Done: -1191.34398116 Eh
Zero-point correction 0.433816 Eh
Thermal correction to Energy 0.461590 Eh
Thermal correction to Enthalpy 0.462534 Eh
Thermal correction to Gibbs Free Energy 0.367071 Eh
Sum of electronic and zero-point Energies -1190.910165 Eh
Sum of electronic and thermal Energies -1190.882392 Eh
Sum of electronic and thermal Enthalpies -1190.881447 Eh
Sum of electronic and thermal Free Energies -1190.976910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1751 -1.9745 7.5476 7.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-408.6142 -130.9732 -159.0930 27.3769 2.1089 5.0144

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