GENERAL INFO

Title: 000125313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 3
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: -1006.81126304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 -3.6670 -0.1484 3.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5546 -149.4787 -140.5902 -6.4171 -0.9138 -2.6816

JOB |

Energies

Energy Value Units
SCF Done: -1006.81119741 Eh
Zero-point correction 0.496473 Eh
Thermal correction to Energy 0.525121 Eh
Thermal correction to Enthalpy 0.526066 Eh
Thermal correction to Gibbs Free Energy 0.431961 Eh
Sum of electronic and zero-point Energies -1006.314724 Eh
Sum of electronic and thermal Energies -1006.286076 Eh
Sum of electronic and thermal Enthalpies -1006.285132 Eh
Sum of electronic and thermal Free Energies -1006.379237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7566 3.6859 -0.3345 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1606 -148.8380 -140.8055 -7.0879 1.6163 3.0020

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