GENERAL INFO

Title: 000117443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89538
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: -1223.87046304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7024 0.0813 0.0916 0.7130

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0823 -153.5309 -151.9528 1.2039 -0.1830 -2.7018

JOB |

Energies

Energy Value Units
SCF Done: -1223.87046147 Eh
Zero-point correction 0.360919 Eh
Thermal correction to Energy 0.382991 Eh
Thermal correction to Enthalpy 0.383936 Eh
Thermal correction to Gibbs Free Energy 0.305572 Eh
Sum of electronic and zero-point Energies -1223.509543 Eh
Sum of electronic and thermal Energies -1223.487470 Eh
Sum of electronic and thermal Enthalpies -1223.486526 Eh
Sum of electronic and thermal Free Energies -1223.564889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7031 0.0496 -0.1085 0.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0830 -151.5229 -153.9850 -1.0330 0.4793 2.5206

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