GENERAL INFO

Title: 000066420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 O 3
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: -1193.58068432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3404 2.1182 0.8872 2.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6294 -154.9123 -167.2373 2.1197 10.9469 -3.7805

JOB |

Energies

Energy Value Units
SCF Done: -1193.58063684 Eh
Zero-point correction 0.468714 Eh
Thermal correction to Energy 0.493267 Eh
Thermal correction to Enthalpy 0.494211 Eh
Thermal correction to Gibbs Free Energy 0.413254 Eh
Sum of electronic and zero-point Energies -1193.111922 Eh
Sum of electronic and thermal Energies -1193.087370 Eh
Sum of electronic and thermal Enthalpies -1193.086426 Eh
Sum of electronic and thermal Free Energies -1193.167383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3546 -2.0584 1.0134 2.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5208 -154.5028 -167.6764 1.5626 -11.0698 3.0208

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