GENERAL INFO

Title: 000005867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4002
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: -1192.78498869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8987 5.2981 1.5590 5.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0320 -162.7191 -153.7567 11.1837 14.3722 1.1229

JOB |

Energies

Energy Value Units
SCF Done: -1192.78494056 Eh
Zero-point correction 0.472909 Eh
Thermal correction to Energy 0.498313 Eh
Thermal correction to Enthalpy 0.499257 Eh
Thermal correction to Gibbs Free Energy 0.419806 Eh
Sum of electronic and zero-point Energies -1192.312031 Eh
Sum of electronic and thermal Energies -1192.286627 Eh
Sum of electronic and thermal Enthalpies -1192.285683 Eh
Sum of electronic and thermal Free Energies -1192.365134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7909 5.2436 -1.7853 5.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5457 -162.0263 -153.5829 -9.7921 14.6718 -1.1449

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