GENERAL INFO

Title: 000000214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5228
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: -1157.13496799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9275 -0.3973 1.8287 2.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6067 -149.1239 -160.2459 -18.0610 -17.7343 1.3597

JOB |

Energies

Energy Value Units
SCF Done: -1157.13485916 Eh
Zero-point correction 0.506475 Eh
Thermal correction to Energy 0.536495 Eh
Thermal correction to Enthalpy 0.537439 Eh
Thermal correction to Gibbs Free Energy 0.439994 Eh
Sum of electronic and zero-point Energies -1156.628384 Eh
Sum of electronic and thermal Energies -1156.598364 Eh
Sum of electronic and thermal Enthalpies -1156.597420 Eh
Sum of electronic and thermal Free Energies -1156.694865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9484 0.2190 -1.8478 2.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1186 -148.8296 -160.5878 19.5903 16.1046 0.0138

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