GENERAL INFO

Title: 000134861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 O 6
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: -1260.77950478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0718 2.9723 -0.0810 2.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2100 -167.1945 -154.1942 -0.5924 4.3342 0.7475

JOB |

Energies

Energy Value Units
SCF Done: -1260.77951650 Eh
Zero-point correction 0.421936 Eh
Thermal correction to Energy 0.450872 Eh
Thermal correction to Enthalpy 0.451816 Eh
Thermal correction to Gibbs Free Energy 0.357078 Eh
Sum of electronic and zero-point Energies -1260.357581 Eh
Sum of electronic and thermal Energies -1260.328644 Eh
Sum of electronic and thermal Enthalpies -1260.327700 Eh
Sum of electronic and thermal Free Energies -1260.422438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1056 -2.9702 0.1099 2.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4612 -167.4651 -153.9817 1.0844 -5.2037 0.8711

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