GENERAL INFO

Title: 000133890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 9
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: -1482.60190325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4885 -4.0255 1.7851 6.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3474 -167.0171 -169.5206 29.3844 5.5527 5.6715

JOB |

Energies

Energy Value Units
SCF Done: -1482.60189929 Eh
Zero-point correction 0.369753 Eh
Thermal correction to Energy 0.397174 Eh
Thermal correction to Enthalpy 0.398118 Eh
Thermal correction to Gibbs Free Energy 0.306787 Eh
Sum of electronic and zero-point Energies -1482.232146 Eh
Sum of electronic and thermal Energies -1482.204726 Eh
Sum of electronic and thermal Enthalpies -1482.203781 Eh
Sum of electronic and thermal Free Energies -1482.295112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4486 -4.1239 -1.6552 6.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1060 -167.3775 -168.8989 -29.3388 6.6810 -5.4098

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