GENERAL INFO

Title: 000190373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 3 O 8
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: -1500.74776527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0627 1.9576 2.2695 3.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1241 -185.1984 -149.7868 8.0314 4.8462 -11.7138

JOB |

Energies

Energy Value Units
SCF Done: -1500.74774261 Eh
Zero-point correction 0.384366 Eh
Thermal correction to Energy 0.412837 Eh
Thermal correction to Enthalpy 0.413781 Eh
Thermal correction to Gibbs Free Energy 0.324958 Eh
Sum of electronic and zero-point Energies -1500.363376 Eh
Sum of electronic and thermal Energies -1500.334905 Eh
Sum of electronic and thermal Enthalpies -1500.333961 Eh
Sum of electronic and thermal Free Energies -1500.422785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3601 -1.6416 2.2297 3.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5853 -183.5089 -148.9347 4.8862 -8.8023 7.6228

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