GENERAL INFO

Title: 000082708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52152
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: -1223.89381652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 2.5312 2.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3498 -159.3413 -137.1981 -5.9989 -0.0007 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1223.89381826 Eh
Zero-point correction 0.357248 Eh
Thermal correction to Energy 0.382160 Eh
Thermal correction to Enthalpy 0.383104 Eh
Thermal correction to Gibbs Free Energy 0.294963 Eh
Sum of electronic and zero-point Energies -1223.536571 Eh
Sum of electronic and thermal Energies -1223.511658 Eh
Sum of electronic and thermal Enthalpies -1223.510714 Eh
Sum of electronic and thermal Free Energies -1223.598856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.5312 -0.0001 2.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2290 -137.6822 -159.4620 0.0001 -5.5053 0.0001

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