GENERAL INFO

Title: 000019971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1367.73860584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8653 -3.3985 -0.9487 4.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1557 -171.6928 -159.5629 -0.1480 16.9024 -18.7280

JOB |

Energies

Energy Value Units
SCF Done: -1367.73849018 Eh
Zero-point correction 0.388963 Eh
Thermal correction to Energy 0.417081 Eh
Thermal correction to Enthalpy 0.418025 Eh
Thermal correction to Gibbs Free Energy 0.329356 Eh
Sum of electronic and zero-point Energies -1367.349528 Eh
Sum of electronic and thermal Energies -1367.321409 Eh
Sum of electronic and thermal Enthalpies -1367.320465 Eh
Sum of electronic and thermal Free Energies -1367.409134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7637 3.5951 0.3102 4.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6979 -177.4365 -153.1631 -1.5867 -16.0763 -15.7114

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