GENERAL INFO

Title: 000054682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 2 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: -1407.16765328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0068 5.1061 -0.1874 5.4895

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8089 -162.5567 -179.8140 -10.0874 29.9775 -0.5765

JOB |

Energies

Energy Value Units
SCF Done: -1407.16768359 Eh
Zero-point correction 0.347741 Eh
Thermal correction to Energy 0.375189 Eh
Thermal correction to Enthalpy 0.376133 Eh
Thermal correction to Gibbs Free Energy 0.288320 Eh
Sum of electronic and zero-point Energies -1406.819943 Eh
Sum of electronic and thermal Energies -1406.792495 Eh
Sum of electronic and thermal Enthalpies -1406.791551 Eh
Sum of electronic and thermal Free Energies -1406.879363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8640 -2.2945 4.6249 5.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3176 -182.2023 -168.8011 -26.4328 -0.3508 -6.2788

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