GENERAL INFO

Title: 000157675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 7
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: -1353.21665926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6455 -1.5633 7.9285 8.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0179 -149.1099 -168.8881 -6.7516 -12.8412 0.4770

JOB |

Energies

Energy Value Units
SCF Done: -1353.21656433 Eh
Zero-point correction 0.356693 Eh
Thermal correction to Energy 0.381487 Eh
Thermal correction to Enthalpy 0.382431 Eh
Thermal correction to Gibbs Free Energy 0.299272 Eh
Sum of electronic and zero-point Energies -1352.859871 Eh
Sum of electronic and thermal Energies -1352.835078 Eh
Sum of electronic and thermal Enthalpies -1352.834133 Eh
Sum of electronic and thermal Free Energies -1352.917292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6665 -0.5728 -8.0515 8.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5225 -149.4099 -169.2350 8.1641 -11.4645 1.4254

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