GENERAL INFO

Title: 000200134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1189.12998177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6887 -2.8676 -4.6915 6.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.3668 -164.8837 -155.5913 -8.5589 -7.4583 -8.3716

JOB |

Energies

Energy Value Units
SCF Done: -1189.12997042 Eh
Zero-point correction 0.406471 Eh
Thermal correction to Energy 0.429200 Eh
Thermal correction to Enthalpy 0.430144 Eh
Thermal correction to Gibbs Free Energy 0.356923 Eh
Sum of electronic and zero-point Energies -1188.723500 Eh
Sum of electronic and thermal Energies -1188.700771 Eh
Sum of electronic and thermal Enthalpies -1188.699827 Eh
Sum of electronic and thermal Free Energies -1188.773048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6778 3.5098 4.2410 6.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4995 -166.6270 -154.1881 8.6825 6.8961 -7.1621

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