GENERAL INFO

Title: 000033920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 7
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: -1332.39872711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5875 -2.4287 -0.0358 2.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3990 -164.3906 -157.8957 4.1653 -20.0958 -10.3717

JOB |

Energies

Energy Value Units
SCF Done: -1332.39879793 Eh
Zero-point correction 0.359530 Eh
Thermal correction to Energy 0.386854 Eh
Thermal correction to Enthalpy 0.387798 Eh
Thermal correction to Gibbs Free Energy 0.296411 Eh
Sum of electronic and zero-point Energies -1332.039268 Eh
Sum of electronic and thermal Energies -1332.011944 Eh
Sum of electronic and thermal Enthalpies -1332.011000 Eh
Sum of electronic and thermal Free Energies -1332.102386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7017 -1.0354 -0.2204 2.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5921 -161.9114 -157.7400 9.0567 -21.4681 -4.2514

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