GENERAL INFO

Title: 000181325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1304.72298525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6217 -0.7001 -1.5581 2.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3207 -162.5085 -169.8540 -9.3910 -0.0098 6.0006

JOB |

Energies

Energy Value Units
SCF Done: -1304.72285838 Eh
Zero-point correction 0.457289 Eh
Thermal correction to Energy 0.486643 Eh
Thermal correction to Enthalpy 0.487587 Eh
Thermal correction to Gibbs Free Energy 0.393640 Eh
Sum of electronic and zero-point Energies -1304.265569 Eh
Sum of electronic and thermal Energies -1304.236215 Eh
Sum of electronic and thermal Enthalpies -1304.235271 Eh
Sum of electronic and thermal Free Energies -1304.329219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6239 0.4892 1.6345 2.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1177 -164.2545 -168.2737 9.0628 1.2860 6.7026

Report data Creative Commons License
This HTML file Creative Commons License