GENERAL INFO

Title: 000124426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1265.49352722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1670 4.9415 -3.1253 8.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3218 -148.3637 -155.1514 5.6669 2.2924 -4.6687

JOB |

Energies

Energy Value Units
SCF Done: -1265.49358365 Eh
Zero-point correction 0.428648 Eh
Thermal correction to Energy 0.457551 Eh
Thermal correction to Enthalpy 0.458495 Eh
Thermal correction to Gibbs Free Energy 0.363783 Eh
Sum of electronic and zero-point Energies -1265.064936 Eh
Sum of electronic and thermal Energies -1265.036033 Eh
Sum of electronic and thermal Enthalpies -1265.035089 Eh
Sum of electronic and thermal Free Energies -1265.129801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1119 -2.4087 -5.3903 8.4978

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7367 -154.5412 -149.5570 5.2036 1.2249 5.1192

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