GENERAL INFO

Title: 000158386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97162
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: -1223.89402733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8963 0.9535 -0.3624 6.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5362 -161.4429 -145.1702 -10.5775 21.9778 16.2091

JOB |

Energies

Energy Value Units
SCF Done: -1223.89390025 Eh
Zero-point correction 0.360491 Eh
Thermal correction to Energy 0.382917 Eh
Thermal correction to Enthalpy 0.383861 Eh
Thermal correction to Gibbs Free Energy 0.308392 Eh
Sum of electronic and zero-point Energies -1223.533409 Eh
Sum of electronic and thermal Energies -1223.510983 Eh
Sum of electronic and thermal Enthalpies -1223.510039 Eh
Sum of electronic and thermal Free Energies -1223.585509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8924 -0.7944 -0.6830 6.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0754 -153.0925 -152.7725 -5.9803 -23.2572 -18.1598

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