GENERAL INFO

Title: 000197678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 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: -1267.48872429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0362 2.8564 -3.2453 4.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2341 -167.6054 -167.1766 21.1799 0.5042 13.5074

JOB |

Energies

Energy Value Units
SCF Done: -1267.48866596 Eh
Zero-point correction 0.442567 Eh
Thermal correction to Energy 0.469617 Eh
Thermal correction to Enthalpy 0.470561 Eh
Thermal correction to Gibbs Free Energy 0.384433 Eh
Sum of electronic and zero-point Energies -1267.046099 Eh
Sum of electronic and thermal Energies -1267.019049 Eh
Sum of electronic and thermal Enthalpies -1267.018105 Eh
Sum of electronic and thermal Free Energies -1267.104233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5183 2.9108 -3.4718 4.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2337 -170.5204 -167.5591 19.0821 2.4125 16.3038

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