GENERAL INFO

Title: 000190637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1227.47434651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1222 8.4052 2.5673 9.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5754 -188.6244 -147.9678 10.5888 -6.9425 -13.7666

JOB |

Energies

Energy Value Units
SCF Done: -1227.47432598 Eh
Zero-point correction 0.426738 Eh
Thermal correction to Energy 0.451604 Eh
Thermal correction to Enthalpy 0.452548 Eh
Thermal correction to Gibbs Free Energy 0.372603 Eh
Sum of electronic and zero-point Energies -1227.047588 Eh
Sum of electronic and thermal Energies -1227.022722 Eh
Sum of electronic and thermal Enthalpies -1227.021778 Eh
Sum of electronic and thermal Free Energies -1227.101722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1630 -7.9839 2.4335 9.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1157 -186.3966 -145.4901 10.7926 2.3312 13.1660

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