GENERAL INFO

Title: 000271300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172156
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: -1375.23545003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7293 -0.6114 1.5092 2.3753

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2850 -189.1672 -158.4785 -5.1210 -2.3747 -0.8643

JOB |

Energies

Energy Value Units
SCF Done: -1375.23545395 Eh
Zero-point correction 0.373990 Eh
Thermal correction to Energy 0.400047 Eh
Thermal correction to Enthalpy 0.400991 Eh
Thermal correction to Gibbs Free Energy 0.318119 Eh
Sum of electronic and zero-point Energies -1374.861464 Eh
Sum of electronic and thermal Energies -1374.835407 Eh
Sum of electronic and thermal Enthalpies -1374.834463 Eh
Sum of electronic and thermal Free Energies -1374.917335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7279 -0.7552 1.4446 2.3755

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9957 -188.5954 -158.7831 -6.7661 -3.0485 -2.9843

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