GENERAL INFO

Title: 000100025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1417.00940734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4531 -1.5810 1.3488 2.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1684 -181.4231 -164.8659 21.9846 -16.3315 16.9038

JOB |

Energies

Energy Value Units
SCF Done: -1417.00932207 Eh
Zero-point correction 0.457966 Eh
Thermal correction to Energy 0.487866 Eh
Thermal correction to Enthalpy 0.488810 Eh
Thermal correction to Gibbs Free Energy 0.396962 Eh
Sum of electronic and zero-point Energies -1416.551356 Eh
Sum of electronic and thermal Energies -1416.521456 Eh
Sum of electronic and thermal Enthalpies -1416.520512 Eh
Sum of electronic and thermal Free Energies -1416.612360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6217 -1.8062 -0.9345 2.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6553 -192.5514 -158.4066 -23.2712 -9.7210 -12.5233

Report data Creative Commons License
This HTML file Creative Commons License