GENERAL INFO

Title: 000130679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75589
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: -1223.86831409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1502 2.9537 -2.7149 4.1735

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5071 -150.3900 -145.0028 10.1352 -6.6709 -6.5004

JOB |

Energies

Energy Value Units
SCF Done: -1223.86821771 Eh
Zero-point correction 0.360783 Eh
Thermal correction to Energy 0.382965 Eh
Thermal correction to Enthalpy 0.383909 Eh
Thermal correction to Gibbs Free Energy 0.305938 Eh
Sum of electronic and zero-point Energies -1223.507435 Eh
Sum of electronic and thermal Energies -1223.485253 Eh
Sum of electronic and thermal Enthalpies -1223.484309 Eh
Sum of electronic and thermal Free Energies -1223.562279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1615 3.5730 -1.8167 4.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4495 -146.4808 -149.2853 11.3502 -3.5887 -6.4415

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