GENERAL INFO

Title: 000200139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1192.78210907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4279 2.0801 4.1526 4.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.3677 -151.1481 -155.4121 -11.6730 21.9588 -6.1906

JOB |

Energies

Energy Value Units
SCF Done: -1192.78211039 Eh
Zero-point correction 0.473668 Eh
Thermal correction to Energy 0.499079 Eh
Thermal correction to Enthalpy 0.500023 Eh
Thermal correction to Gibbs Free Energy 0.420168 Eh
Sum of electronic and zero-point Energies -1192.308442 Eh
Sum of electronic and thermal Energies -1192.283032 Eh
Sum of electronic and thermal Enthalpies -1192.282087 Eh
Sum of electronic and thermal Free Energies -1192.361943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4981 3.7211 2.7676 4.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6443 -157.2510 -149.4521 -1.1475 25.0017 -5.1308

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