GENERAL INFO

Title: 000097092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63864
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: -1223.82531135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5005 1.9311 -3.0364 5.0202

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4269 -141.3244 -153.4008 -0.0329 20.0071 10.0803

JOB |

Energies

Energy Value Units
SCF Done: -1223.82528417 Eh
Zero-point correction 0.355055 Eh
Thermal correction to Energy 0.381052 Eh
Thermal correction to Enthalpy 0.381996 Eh
Thermal correction to Gibbs Free Energy 0.297955 Eh
Sum of electronic and zero-point Energies -1223.470229 Eh
Sum of electronic and thermal Energies -1223.444233 Eh
Sum of electronic and thermal Enthalpies -1223.443288 Eh
Sum of electronic and thermal Free Energies -1223.527329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3141 -1.8701 -3.2738 5.0198

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2389 -140.8857 -156.6726 0.9603 -19.9619 -9.7169

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