GENERAL INFO

Title: 000184477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112651
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: -1223.92686830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0101 -2.1162 1.7738 2.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9166 -145.1925 -147.2405 -7.8082 -7.8317 5.2414

JOB |

Energies

Energy Value Units
SCF Done: -1223.92685402 Eh
Zero-point correction 0.356141 Eh
Thermal correction to Energy 0.380830 Eh
Thermal correction to Enthalpy 0.381774 Eh
Thermal correction to Gibbs Free Energy 0.299739 Eh
Sum of electronic and zero-point Energies -1223.570713 Eh
Sum of electronic and thermal Energies -1223.546024 Eh
Sum of electronic and thermal Enthalpies -1223.545080 Eh
Sum of electronic and thermal Free Energies -1223.627115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0347 2.0463 1.8405 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6963 -144.5990 -147.7156 -7.8975 7.6986 -5.0457

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