GENERAL INFO

Title: 000105341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86808
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: -1443.76890218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0210 -0.2953 0.0256 12.0246

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.5276 -163.8624 -174.0164 4.5492 -0.9353 -1.7335

JOB |

Energies

Energy Value Units
SCF Done: -1443.76879926 Eh
Zero-point correction 0.398877 Eh
Thermal correction to Energy 0.428091 Eh
Thermal correction to Enthalpy 0.429036 Eh
Thermal correction to Gibbs Free Energy 0.334086 Eh
Sum of electronic and zero-point Energies -1443.369923 Eh
Sum of electronic and thermal Energies -1443.340708 Eh
Sum of electronic and thermal Enthalpies -1443.339764 Eh
Sum of electronic and thermal Free Energies -1443.434714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0228 0.1668 0.1038 12.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.9438 -164.2400 -173.5730 3.4084 1.7014 2.7251

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