GENERAL INFO

Title: 000272120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O6
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: -1259.63526590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3903 -6.2440 4.0770 7.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4579 -138.6708 -154.8496 -8.9339 -11.2945 -5.9132

JOB |

Energies

Energy Value Units
SCF Done: -1259.63527744 Eh
Zero-point correction 0.400976 Eh
Thermal correction to Energy 0.428883 Eh
Thermal correction to Enthalpy 0.429827 Eh
Thermal correction to Gibbs Free Energy 0.336981 Eh
Sum of electronic and zero-point Energies -1259.234301 Eh
Sum of electronic and thermal Energies -1259.206395 Eh
Sum of electronic and thermal Enthalpies -1259.205451 Eh
Sum of electronic and thermal Free Energies -1259.298297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6538 -5.3037 -2.7846 7.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8650 -144.0906 -153.9601 -21.0868 -6.2356 -4.1549

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