GENERAL INFO

Title: 000131190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 5
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: -1268.90601133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8681 2.0357 -0.6859 2.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5479 -191.5588 -164.5457 -14.6059 0.1886 -0.4933

JOB |

Energies

Energy Value Units
SCF Done: -1268.90594929 Eh
Zero-point correction 0.481303 Eh
Thermal correction to Energy 0.508021 Eh
Thermal correction to Enthalpy 0.508965 Eh
Thermal correction to Gibbs Free Energy 0.426510 Eh
Sum of electronic and zero-point Energies -1268.424646 Eh
Sum of electronic and thermal Energies -1268.397929 Eh
Sum of electronic and thermal Enthalpies -1268.396984 Eh
Sum of electronic and thermal Free Energies -1268.479439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8876 -2.0219 0.6725 2.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5290 -192.1898 -164.7082 14.3569 -2.8934 0.4084

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