GENERAL INFO

Title: 000106568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1268.00442994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7145 -3.3217 0.4342 4.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2479 -154.2831 -164.0485 -27.0484 5.9494 4.2791

JOB |

Energies

Energy Value Units
SCF Done: -1268.00442219 Eh
Zero-point correction 0.472915 Eh
Thermal correction to Energy 0.503349 Eh
Thermal correction to Enthalpy 0.504293 Eh
Thermal correction to Gibbs Free Energy 0.403863 Eh
Sum of electronic and zero-point Energies -1267.531507 Eh
Sum of electronic and thermal Energies -1267.501074 Eh
Sum of electronic and thermal Enthalpies -1267.500129 Eh
Sum of electronic and thermal Free Energies -1267.600559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7389 -3.2903 -0.5134 4.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2418 -153.5432 -164.3050 27.6680 6.8172 -4.2182

Report data Creative Commons License
This HTML file Creative Commons License