GENERAL INFO

Title: 000128530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 8
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: -1406.23628216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6904 5.0913 1.3072 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8189 -175.8045 -151.0935 4.8440 1.9744 -20.7299

JOB |

Energies

Energy Value Units
SCF Done: -1406.23614602 Eh
Zero-point correction 0.339651 Eh
Thermal correction to Energy 0.366248 Eh
Thermal correction to Enthalpy 0.367192 Eh
Thermal correction to Gibbs Free Energy 0.278612 Eh
Sum of electronic and zero-point Energies -1405.896495 Eh
Sum of electronic and thermal Energies -1405.869898 Eh
Sum of electronic and thermal Enthalpies -1405.868954 Eh
Sum of electronic and thermal Free Energies -1405.957534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6943 -2.7494 -0.9448 5.5216

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1937 -172.7203 -148.2915 13.3890 11.1046 -15.2863

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