GENERAL INFO

Title: 000196620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117716
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: -1223.95166318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4488 -2.1631 2.2753 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6217 -135.9160 -142.6087 -8.8940 -6.9154 0.9437

JOB |

Energies

Energy Value Units
SCF Done: -1223.95157115 Eh
Zero-point correction 0.361243 Eh
Thermal correction to Energy 0.384562 Eh
Thermal correction to Enthalpy 0.385506 Eh
Thermal correction to Gibbs Free Energy 0.303336 Eh
Sum of electronic and zero-point Energies -1223.590328 Eh
Sum of electronic and thermal Energies -1223.567009 Eh
Sum of electronic and thermal Enthalpies -1223.566065 Eh
Sum of electronic and thermal Free Energies -1223.648235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8078 2.1081 -2.6182 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3172 -133.9154 -145.6197 8.3220 7.4032 -0.8837

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