GENERAL INFO

Title: 000147926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 6 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: -1514.99000761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0336 3.9228 9.1606 11.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2123 -165.1080 -187.1956 27.7777 -38.9038 2.9803

JOB |

Energies

Energy Value Units
SCF Done: -1514.98999112 Eh
Zero-point correction 0.403384 Eh
Thermal correction to Energy 0.434081 Eh
Thermal correction to Enthalpy 0.435025 Eh
Thermal correction to Gibbs Free Energy 0.334782 Eh
Sum of electronic and zero-point Energies -1514.586607 Eh
Sum of electronic and thermal Energies -1514.555910 Eh
Sum of electronic and thermal Enthalpies -1514.554966 Eh
Sum of electronic and thermal Free Energies -1514.655209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0375 5.3611 -8.3967 11.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8386 -163.1138 -187.0110 -24.8950 -44.8016 3.0516

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