GENERAL INFO

Title: 000192156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 O 6
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: -1344.04972969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9497 -2.4252 -0.4020 5.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9313 -164.9137 -173.5676 -28.9418 -12.6023 -7.6494

JOB |

Energies

Energy Value Units
SCF Done: -1344.04975371 Eh
Zero-point correction 0.487893 Eh
Thermal correction to Energy 0.516107 Eh
Thermal correction to Enthalpy 0.517052 Eh
Thermal correction to Gibbs Free Energy 0.430554 Eh
Sum of electronic and zero-point Energies -1343.561861 Eh
Sum of electronic and thermal Energies -1343.533646 Eh
Sum of electronic and thermal Enthalpies -1343.532702 Eh
Sum of electronic and thermal Free Energies -1343.619200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0400 2.0750 -0.9105 5.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1828 -160.0796 -176.3206 -23.3259 19.0667 4.0769

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