GENERAL INFO

Title: 000043417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: -1351.99723844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5043 -1.1035 -1.6885 2.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3756 -161.2836 -164.4209 20.8223 18.6333 -8.1325

JOB |

Energies

Energy Value Units
SCF Done: -1351.99724637 Eh
Zero-point correction 0.331788 Eh
Thermal correction to Energy 0.358328 Eh
Thermal correction to Enthalpy 0.359272 Eh
Thermal correction to Gibbs Free Energy 0.270536 Eh
Sum of electronic and zero-point Energies -1351.665459 Eh
Sum of electronic and thermal Energies -1351.638918 Eh
Sum of electronic and thermal Enthalpies -1351.637974 Eh
Sum of electronic and thermal Free Energies -1351.726710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3677 1.8145 1.0816 2.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7096 -166.1248 -156.3949 -28.8666 -8.7817 -4.3412

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