GENERAL INFO

Title: 000146882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1154.67568835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8151 -1.6153 -1.0017 2.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4007 -140.5041 -147.1063 -4.2524 10.0267 6.1557

JOB |

Energies

Energy Value Units
SCF Done: -1154.67562151 Eh
Zero-point correction 0.457624 Eh
Thermal correction to Energy 0.486907 Eh
Thermal correction to Enthalpy 0.487851 Eh
Thermal correction to Gibbs Free Energy 0.391973 Eh
Sum of electronic and zero-point Energies -1154.217998 Eh
Sum of electronic and thermal Energies -1154.188715 Eh
Sum of electronic and thermal Enthalpies -1154.187770 Eh
Sum of electronic and thermal Free Energies -1154.283649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8322 1.8781 0.2415 2.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9340 -137.0516 -151.0550 0.1081 -11.4021 1.5587

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