GENERAL INFO

Title: 000108059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 4
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: -1193.76774274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3231 0.3063 -0.5902 1.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.2875 -148.8939 -159.4282 -2.2306 -27.9130 -3.1693

JOB |

Energies

Energy Value Units
SCF Done: -1193.76784500 Eh
Zero-point correction 0.478836 Eh
Thermal correction to Energy 0.505188 Eh
Thermal correction to Enthalpy 0.506132 Eh
Thermal correction to Gibbs Free Energy 0.423427 Eh
Sum of electronic and zero-point Energies -1193.289009 Eh
Sum of electronic and thermal Energies -1193.262657 Eh
Sum of electronic and thermal Enthalpies -1193.261713 Eh
Sum of electronic and thermal Free Energies -1193.344418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3198 -0.4903 0.4579 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9488 -148.2472 -159.4664 -8.4960 25.8386 1.2385

Report data Creative Commons License
This HTML file Creative Commons License