GENERAL INFO

Title: 000242492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34O3
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: -1121.00856102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2370 0.7767 -0.1258 3.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3652 -146.1779 -161.7585 14.2948 -24.2778 0.9876

JOB |

Energies

Energy Value Units
SCF Done: -1121.00852633 Eh
Zero-point correction 0.520547 Eh
Thermal correction to Energy 0.546670 Eh
Thermal correction to Enthalpy 0.547614 Eh
Thermal correction to Gibbs Free Energy 0.467382 Eh
Sum of electronic and zero-point Energies -1120.487979 Eh
Sum of electronic and thermal Energies -1120.461856 Eh
Sum of electronic and thermal Enthalpies -1120.460912 Eh
Sum of electronic and thermal Free Energies -1120.541144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2404 -0.7702 -0.0671 3.3314

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.0333 -146.4048 -162.2157 15.0127 24.5291 -1.6518

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