GENERAL INFO

Title: 000298127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O7
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: -1299.00519126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2473 -4.4852 -3.7677 10.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7143 -157.7393 -156.9408 -15.3916 1.2567 -2.4448

JOB |

Energies

Energy Value Units
SCF Done: -1299.00509737 Eh
Zero-point correction 0.360039 Eh
Thermal correction to Energy 0.385977 Eh
Thermal correction to Enthalpy 0.386921 Eh
Thermal correction to Gibbs Free Energy 0.300335 Eh
Sum of electronic and zero-point Energies -1298.645058 Eh
Sum of electronic and thermal Energies -1298.619120 Eh
Sum of electronic and thermal Enthalpies -1298.618176 Eh
Sum of electronic and thermal Free Energies -1298.704762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1190 4.0973 -0.7917 10.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9725 -156.2030 -154.3813 -1.1917 -12.2975 -0.9269

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