GENERAL INFO

Title: 000134749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 5
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: -1192.77933592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4001 3.2271 -2.2472 4.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.2469 -155.6862 -154.7779 9.7309 25.3108 2.3016

JOB |

Energies

Energy Value Units
SCF Done: -1192.77926646 Eh
Zero-point correction 0.475589 Eh
Thermal correction to Energy 0.500669 Eh
Thermal correction to Enthalpy 0.501613 Eh
Thermal correction to Gibbs Free Energy 0.421005 Eh
Sum of electronic and zero-point Energies -1192.303678 Eh
Sum of electronic and thermal Energies -1192.278597 Eh
Sum of electronic and thermal Enthalpies -1192.277653 Eh
Sum of electronic and thermal Free Energies -1192.358261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3054 3.7882 1.2471 4.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7296 -156.5406 -153.6518 -0.4801 27.0637 -2.5625

Report data Creative Commons License
This HTML file Creative Commons License