GENERAL INFO

Title: 000107616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1194.98527611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1671 -6.5649 0.2282 6.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0941 -172.9480 -164.6644 14.1081 -17.5257 -0.6531

JOB |

Energies

Energy Value Units
SCF Done: -1194.98527060 Eh
Zero-point correction 0.502434 Eh
Thermal correction to Energy 0.529257 Eh
Thermal correction to Enthalpy 0.530201 Eh
Thermal correction to Gibbs Free Energy 0.446080 Eh
Sum of electronic and zero-point Energies -1194.482836 Eh
Sum of electronic and thermal Energies -1194.456014 Eh
Sum of electronic and thermal Enthalpies -1194.455070 Eh
Sum of electronic and thermal Free Energies -1194.539191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1750 6.5650 -0.1362 6.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0425 -172.7830 -165.3846 -14.7453 17.2416 -0.4719

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