GENERAL INFO

Title: 000073499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -1157.12846604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8482 0.2697 -1.1554 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4787 -148.5924 -147.8786 15.6241 -4.5812 4.3323

JOB |

Energies

Energy Value Units
SCF Done: -1157.12844069 Eh
Zero-point correction 0.514299 Eh
Thermal correction to Energy 0.539228 Eh
Thermal correction to Enthalpy 0.540172 Eh
Thermal correction to Gibbs Free Energy 0.464367 Eh
Sum of electronic and zero-point Energies -1156.614142 Eh
Sum of electronic and thermal Energies -1156.589213 Eh
Sum of electronic and thermal Enthalpies -1156.588269 Eh
Sum of electronic and thermal Free Energies -1156.664074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8676 0.3079 1.1319 1.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2060 -149.1787 -147.4914 -16.3685 -3.1107 -4.0782

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