GENERAL INFO

Title: 000128291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66204
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: -1192.76404516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8121 0.3767 -5.3812 7.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4891 -158.4791 -156.1030 -12.1882 0.3783 -2.3326

JOB |

Energies

Energy Value Units
SCF Done: -1192.76402636 Eh
Zero-point correction 0.473760 Eh
Thermal correction to Energy 0.498991 Eh
Thermal correction to Enthalpy 0.499935 Eh
Thermal correction to Gibbs Free Energy 0.419988 Eh
Sum of electronic and zero-point Energies -1192.290267 Eh
Sum of electronic and thermal Energies -1192.265035 Eh
Sum of electronic and thermal Enthalpies -1192.264091 Eh
Sum of electronic and thermal Free Energies -1192.344039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7524 -0.1312 -5.4457 7.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3870 -158.8218 -155.8905 -11.7014 1.8022 -2.3384

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