GENERAL INFO

Title: 000101901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1306.94376564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5029 3.2932 1.5734 5.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9467 -161.6350 -172.8148 21.2234 18.6568 -6.4416

JOB |

Energies

Energy Value Units
SCF Done: -1306.94375213 Eh
Zero-point correction 0.487520 Eh
Thermal correction to Energy 0.515898 Eh
Thermal correction to Enthalpy 0.516843 Eh
Thermal correction to Gibbs Free Energy 0.429344 Eh
Sum of electronic and zero-point Energies -1306.456232 Eh
Sum of electronic and thermal Energies -1306.427854 Eh
Sum of electronic and thermal Enthalpies -1306.426910 Eh
Sum of electronic and thermal Free Energies -1306.514408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5167 3.2838 1.5619 5.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7816 -161.4525 -173.1569 21.3098 19.2253 -6.8120

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