GENERAL INFO

Title: 000170286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 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: -1537.93766711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3506 1.8892 -0.3430 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7260 -171.5889 -158.6571 0.9463 -3.2312 3.8253

JOB |

Energies

Energy Value Units
SCF Done: -1537.93764447 Eh
Zero-point correction 0.383720 Eh
Thermal correction to Energy 0.414081 Eh
Thermal correction to Enthalpy 0.415026 Eh
Thermal correction to Gibbs Free Energy 0.318898 Eh
Sum of electronic and zero-point Energies -1537.553924 Eh
Sum of electronic and thermal Energies -1537.523563 Eh
Sum of electronic and thermal Enthalpies -1537.522619 Eh
Sum of electronic and thermal Free Energies -1537.618747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1744 -1.5271 1.7742 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9275 -167.8339 -164.1444 1.8848 1.3854 8.3565

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