GENERAL INFO

Title: 000107342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1231.85637212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8685 -0.0002 -0.0010 0.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8251 -170.5971 -172.4532 -0.0067 -0.0006 10.4505

JOB |

Energies

Energy Value Units
SCF Done: -1231.85627177 Eh
Zero-point correction 0.480879 Eh
Thermal correction to Energy 0.511055 Eh
Thermal correction to Enthalpy 0.511999 Eh
Thermal correction to Gibbs Free Energy 0.412621 Eh
Sum of electronic and zero-point Energies -1231.375393 Eh
Sum of electronic and thermal Energies -1231.345217 Eh
Sum of electronic and thermal Enthalpies -1231.344273 Eh
Sum of electronic and thermal Free Energies -1231.443651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.8682 0.0009 0.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6789 -142.8846 -168.3742 0.0006 10.0051 -0.0024

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