GENERAL INFO

Title: 000154688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1380.21021656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8204 1.4091 2.4850 4.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6768 -182.6685 -174.1852 -23.8344 3.0512 0.5016

JOB |

Energies

Energy Value Units
SCF Done: -1380.21019468 Eh
Zero-point correction 0.474238 Eh
Thermal correction to Energy 0.505553 Eh
Thermal correction to Enthalpy 0.506497 Eh
Thermal correction to Gibbs Free Energy 0.408179 Eh
Sum of electronic and zero-point Energies -1379.735957 Eh
Sum of electronic and thermal Energies -1379.704642 Eh
Sum of electronic and thermal Enthalpies -1379.703697 Eh
Sum of electronic and thermal Free Energies -1379.802016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7641 -1.4984 2.5181 4.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1525 -181.3059 -174.3580 -24.6572 -2.8415 -0.3405

Report data Creative Commons License
This HTML file Creative Commons License