GENERAL INFO

Title: 000189807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: -1269.83309563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5866 -2.9509 -0.5170 5.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1484 -168.6227 -169.4997 8.7408 -7.4104 4.9922

JOB |

Energies

Energy Value Units
SCF Done: -1269.83303890 Eh
Zero-point correction 0.487617 Eh
Thermal correction to Energy 0.515947 Eh
Thermal correction to Enthalpy 0.516891 Eh
Thermal correction to Gibbs Free Energy 0.429184 Eh
Sum of electronic and zero-point Energies -1269.345422 Eh
Sum of electronic and thermal Energies -1269.317092 Eh
Sum of electronic and thermal Enthalpies -1269.316148 Eh
Sum of electronic and thermal Free Energies -1269.403855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3763 -3.1690 -0.9067 5.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3017 -168.7306 -168.0851 9.5077 -6.7263 4.0181

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