GENERAL INFO

Title: 000009046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 32 O 2
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: -1120.72290907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 0.2726 -1.2232 1.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4746 -156.8756 -162.2211 -10.7096 -8.5286 -1.7544

JOB |

Energies

Energy Value Units
SCF Done: -1120.72291825 Eh
Zero-point correction 0.506940 Eh
Thermal correction to Energy 0.531455 Eh
Thermal correction to Enthalpy 0.532399 Eh
Thermal correction to Gibbs Free Energy 0.453377 Eh
Sum of electronic and zero-point Energies -1120.215978 Eh
Sum of electronic and thermal Energies -1120.191464 Eh
Sum of electronic and thermal Enthalpies -1120.190520 Eh
Sum of electronic and thermal Free Energies -1120.269541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.2414 1.2300 1.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1876 -156.9134 -162.1563 10.8965 7.9398 -2.1551

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