GENERAL INFO

Title: 000001248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1316.39961000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1130 4.0603 5.8450 10.7922

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6674 -120.8889 -159.4080 -23.3709 -6.3255 10.6442

JOB |

Energies

Energy Value Units
SCF Done: -1316.39961905 Eh
Zero-point correction 0.375248 Eh
Thermal correction to Energy 0.398671 Eh
Thermal correction to Enthalpy 0.399615 Eh
Thermal correction to Gibbs Free Energy 0.321841 Eh
Sum of electronic and zero-point Energies -1316.024371 Eh
Sum of electronic and thermal Energies -1316.000948 Eh
Sum of electronic and thermal Enthalpies -1316.000004 Eh
Sum of electronic and thermal Free Energies -1316.077778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8026 -3.9365 -5.8387 10.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8438 -120.6218 -158.7495 24.0086 4.9847 11.7109

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