GENERAL INFO

Title: 000248616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N2O6
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: -1260.81926430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6943 3.4139 2.8031 4.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0844 -142.3054 -156.1489 18.7302 8.7530 3.3709

JOB |

Energies

Energy Value Units
SCF Done: -1260.81915817 Eh
Zero-point correction 0.422672 Eh
Thermal correction to Energy 0.449931 Eh
Thermal correction to Enthalpy 0.450875 Eh
Thermal correction to Gibbs Free Energy 0.365839 Eh
Sum of electronic and zero-point Energies -1260.396486 Eh
Sum of electronic and thermal Energies -1260.369228 Eh
Sum of electronic and thermal Enthalpies -1260.368283 Eh
Sum of electronic and thermal Free Energies -1260.453320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4430 -3.4493 -2.8984 4.7309

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8441 -183.8503 -157.0253 -19.4117 -8.8322 -5.9542

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