GENERAL INFO

Title: 000091668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59059
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: -1193.78485511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1301 -0.3927 -1.2953 2.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.6146 -148.7355 -158.9856 6.8365 24.6560 0.4490

JOB |

Energies

Energy Value Units
SCF Done: -1193.78493541 Eh
Zero-point correction 0.479144 Eh
Thermal correction to Energy 0.505759 Eh
Thermal correction to Enthalpy 0.506703 Eh
Thermal correction to Gibbs Free Energy 0.423098 Eh
Sum of electronic and zero-point Energies -1193.305791 Eh
Sum of electronic and thermal Energies -1193.279177 Eh
Sum of electronic and thermal Enthalpies -1193.278232 Eh
Sum of electronic and thermal Free Energies -1193.361837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1185 -0.2414 1.3500 2.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2286 -149.1820 -158.1840 -7.0417 23.9993 -0.6247

Report data Creative Commons License
This HTML file Creative Commons License