GENERAL INFO

Title: 000253759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O7
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: -1375.02871671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6387 1.4750 -2.3425 3.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9365 -159.3732 -159.3242 -7.8156 -13.7994 3.8193

JOB |

Energies

Energy Value Units
SCF Done: -1375.02869074 Eh
Zero-point correction 0.369223 Eh
Thermal correction to Energy 0.397402 Eh
Thermal correction to Enthalpy 0.398346 Eh
Thermal correction to Gibbs Free Energy 0.304207 Eh
Sum of electronic and zero-point Energies -1374.659467 Eh
Sum of electronic and thermal Energies -1374.631289 Eh
Sum of electronic and thermal Enthalpies -1374.630345 Eh
Sum of electronic and thermal Free Energies -1374.724484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5325 -2.0332 1.9658 3.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4383 -161.5096 -155.1906 4.2767 17.0704 3.6303

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