GENERAL INFO

Title: 000285917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O8
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: -1374.13347543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9412 -113.8440 -175.9563 -0.0047 -3.0938 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1374.13347252 Eh
Zero-point correction 0.361717 Eh
Thermal correction to Energy 0.388510 Eh
Thermal correction to Enthalpy 0.389454 Eh
Thermal correction to Gibbs Free Energy 0.302331 Eh
Sum of electronic and zero-point Energies -1373.771755 Eh
Sum of electronic and thermal Energies -1373.744963 Eh
Sum of electronic and thermal Enthalpies -1373.744019 Eh
Sum of electronic and thermal Free Energies -1373.831141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8873 -113.8438 -176.0088 0.0034 2.3083 0.0008

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