GENERAL INFO

Title: 000158146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1414.64097504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2857 1.1117 -5.1277 5.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3586 -169.9990 -164.2706 29.5186 19.6356 -4.0790

JOB |

Energies

Energy Value Units
SCF Done: -1414.64099550 Eh
Zero-point correction 0.412949 Eh
Thermal correction to Energy 0.442160 Eh
Thermal correction to Enthalpy 0.443104 Eh
Thermal correction to Gibbs Free Energy 0.351012 Eh
Sum of electronic and zero-point Energies -1414.228047 Eh
Sum of electronic and thermal Energies -1414.198836 Eh
Sum of electronic and thermal Enthalpies -1414.197892 Eh
Sum of electronic and thermal Free Energies -1414.289983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3336 -1.0046 -4.9821 5.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4869 -174.9673 -160.8055 -34.9592 6.0009 -1.7903

Report data Creative Commons License
This HTML file Creative Commons License