GENERAL INFO

Title: 000100313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1190.43379860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9098 5.1402 2.2390 6.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2335 -160.9876 -145.9202 17.0344 -9.8417 -9.5791

JOB |

Energies

Energy Value Units
SCF Done: -1190.43366757 Eh
Zero-point correction 0.425795 Eh
Thermal correction to Energy 0.451534 Eh
Thermal correction to Enthalpy 0.452478 Eh
Thermal correction to Gibbs Free Energy 0.367348 Eh
Sum of electronic and zero-point Energies -1190.007873 Eh
Sum of electronic and thermal Energies -1189.982134 Eh
Sum of electronic and thermal Enthalpies -1189.981190 Eh
Sum of electronic and thermal Free Energies -1190.066320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0516 4.2415 -1.7918 6.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1288 -154.9094 -148.1952 -16.0657 -10.8142 9.5855

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