GENERAL INFO

Title: 000127687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 12
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: -1640.29110113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1076 -1.4650 -4.0664 4.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2442 -197.0174 -176.1990 2.6640 20.3567 -11.4714

JOB |

Energies

Energy Value Units
SCF Done: -1640.29092563 Eh
Zero-point correction 0.444081 Eh
Thermal correction to Energy 0.475118 Eh
Thermal correction to Enthalpy 0.476063 Eh
Thermal correction to Gibbs Free Energy 0.379745 Eh
Sum of electronic and zero-point Energies -1639.846844 Eh
Sum of electronic and thermal Energies -1639.815807 Eh
Sum of electronic and thermal Enthalpies -1639.814863 Eh
Sum of electronic and thermal Free Energies -1639.911181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1987 -2.0470 3.7787 4.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2683 -199.1749 -174.0858 -5.4920 21.3674 5.2802

Report data Creative Commons License
This HTML file Creative Commons License