GENERAL INFO

Title: 000123663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 12
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: -1708.06272123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6844 1.4325 -1.1743 3.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2749 -172.5676 -181.3356 -12.4215 -6.4436 -3.2097

JOB |

Energies

Energy Value Units
SCF Done: -1708.06268855 Eh
Zero-point correction 0.378756 Eh
Thermal correction to Energy 0.410939 Eh
Thermal correction to Enthalpy 0.411883 Eh
Thermal correction to Gibbs Free Energy 0.309574 Eh
Sum of electronic and zero-point Energies -1707.683933 Eh
Sum of electronic and thermal Energies -1707.651749 Eh
Sum of electronic and thermal Enthalpies -1707.650805 Eh
Sum of electronic and thermal Free Energies -1707.753114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6695 1.6244 -0.9342 3.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4507 -172.3325 -184.8140 -10.0118 -9.8190 -1.3138

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