GENERAL INFO

Title: 000028683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1228.61362864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6380 -0.2768 3.6034 3.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2861 -166.0006 -149.1220 3.4224 -6.2694 0.0270

JOB |

Energies

Energy Value Units
SCF Done: -1228.61367908 Eh
Zero-point correction 0.443811 Eh
Thermal correction to Energy 0.471388 Eh
Thermal correction to Enthalpy 0.472332 Eh
Thermal correction to Gibbs Free Energy 0.389173 Eh
Sum of electronic and zero-point Energies -1228.169868 Eh
Sum of electronic and thermal Energies -1228.142291 Eh
Sum of electronic and thermal Enthalpies -1228.141347 Eh
Sum of electronic and thermal Free Energies -1228.224506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6825 -0.2975 -3.5813 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2468 -165.8096 -148.9621 -3.5127 -6.5947 0.0041

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