GENERAL INFO

Title: 000072506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 O 6
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: -1223.91208874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5144 -4.5386 0.4376 4.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5922 -175.6973 -141.1394 23.0856 18.2862 4.9891

JOB |

Energies

Energy Value Units
SCF Done: -1223.91201018 Eh
Zero-point correction 0.359613 Eh
Thermal correction to Energy 0.383575 Eh
Thermal correction to Enthalpy 0.384519 Eh
Thermal correction to Gibbs Free Energy 0.304563 Eh
Sum of electronic and zero-point Energies -1223.552397 Eh
Sum of electronic and thermal Energies -1223.528435 Eh
Sum of electronic and thermal Enthalpies -1223.527491 Eh
Sum of electronic and thermal Free Energies -1223.607448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 -4.5781 0.3005 4.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0222 -181.5267 -144.6749 15.8683 16.3659 -0.7380

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