GENERAL INFO

Title: 000191640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 9
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: -1454.10545237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3189 -2.5312 1.8023 3.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2629 -155.5222 -190.3685 3.8463 -15.3209 -3.7536

JOB |

Energies

Energy Value Units
SCF Done: -1454.10524654 Eh
Zero-point correction 0.458879 Eh
Thermal correction to Energy 0.488677 Eh
Thermal correction to Enthalpy 0.489621 Eh
Thermal correction to Gibbs Free Energy 0.398333 Eh
Sum of electronic and zero-point Energies -1453.646368 Eh
Sum of electronic and thermal Energies -1453.616570 Eh
Sum of electronic and thermal Enthalpies -1453.615625 Eh
Sum of electronic and thermal Free Energies -1453.706914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1880 -3.0123 -0.8017 3.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2933 -159.0618 -186.1072 -11.5374 -13.2789 -7.9440

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