GENERAL INFO

Title: 000266927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30O4
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: -1193.79239577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6483 -3.1005 -0.5045 3.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3217 -162.6213 -152.8990 -14.5992 5.5762 2.7873

JOB |

Energies

Energy Value Units
SCF Done: -1193.79234107 Eh
Zero-point correction 0.481757 Eh
Thermal correction to Energy 0.507874 Eh
Thermal correction to Enthalpy 0.508818 Eh
Thermal correction to Gibbs Free Energy 0.427326 Eh
Sum of electronic and zero-point Energies -1193.310584 Eh
Sum of electronic and thermal Energies -1193.284467 Eh
Sum of electronic and thermal Enthalpies -1193.283523 Eh
Sum of electronic and thermal Free Energies -1193.365015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5603 3.1370 0.3671 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8350 -161.4736 -153.4214 14.4935 -6.4576 3.0935

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