GENERAL INFO

Title: 000261242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O10
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: -1560.19534726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2760 4.1062 -3.2041 5.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1360 -181.3643 -177.0548 5.4691 -4.7739 15.4700

JOB |

Energies

Energy Value Units
SCF Done: -1560.19528899 Eh
Zero-point correction 0.414778 Eh
Thermal correction to Energy 0.446520 Eh
Thermal correction to Enthalpy 0.447464 Eh
Thermal correction to Gibbs Free Energy 0.347042 Eh
Sum of electronic and zero-point Energies -1559.780511 Eh
Sum of electronic and thermal Energies -1559.748769 Eh
Sum of electronic and thermal Enthalpies -1559.747825 Eh
Sum of electronic and thermal Free Energies -1559.848247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3170 -4.7810 2.0396 5.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8911 -188.3456 -169.7448 -6.5545 3.1876 12.3838

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