GENERAL INFO

Title: 000169728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 8
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: -1378.97657085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6206 3.1414 -1.8709 4.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8045 -184.9404 -164.0562 -7.2346 -14.3674 3.2226

JOB |

Energies

Energy Value Units
SCF Done: -1378.97656531 Eh
Zero-point correction 0.454154 Eh
Thermal correction to Energy 0.484050 Eh
Thermal correction to Enthalpy 0.484994 Eh
Thermal correction to Gibbs Free Energy 0.390388 Eh
Sum of electronic and zero-point Energies -1378.522411 Eh
Sum of electronic and thermal Energies -1378.492515 Eh
Sum of electronic and thermal Enthalpies -1378.491571 Eh
Sum of electronic and thermal Free Energies -1378.586177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6274 -3.3171 -1.5253 4.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0349 -185.1101 -163.6459 -6.2182 14.6017 -1.1652

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