GENERAL INFO

Title: 000164125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 6
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: -1443.92571395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2755 -2.4458 5.3734 6.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4373 -162.8015 -163.0461 15.1158 6.9037 -7.4062

JOB |

Energies

Energy Value Units
SCF Done: -1443.92560768 Eh
Zero-point correction 0.400976 Eh
Thermal correction to Energy 0.431276 Eh
Thermal correction to Enthalpy 0.432221 Eh
Thermal correction to Gibbs Free Energy 0.336335 Eh
Sum of electronic and zero-point Energies -1443.524632 Eh
Sum of electronic and thermal Energies -1443.494331 Eh
Sum of electronic and thermal Enthalpies -1443.493387 Eh
Sum of electronic and thermal Free Energies -1443.589272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6018 -0.9097 5.7520 6.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7386 -172.9114 -158.6347 9.0371 -1.4986 -7.5184

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