GENERAL INFO

Title: 000242129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O3
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: -1044.86900736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1729 2.8211 3.3859 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0444 -150.0675 -144.8302 -3.8982 -4.1017 -1.3115

JOB |

Energies

Energy Value Units
SCF Done: -1044.86903121 Eh
Zero-point correction 0.511303 Eh
Thermal correction to Energy 0.535603 Eh
Thermal correction to Enthalpy 0.536547 Eh
Thermal correction to Gibbs Free Energy 0.459178 Eh
Sum of electronic and zero-point Energies -1044.357728 Eh
Sum of electronic and thermal Energies -1044.333428 Eh
Sum of electronic and thermal Enthalpies -1044.332484 Eh
Sum of electronic and thermal Free Energies -1044.409853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0888 -2.8182 -3.3915 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2743 -149.8779 -144.7041 3.8359 4.0108 -1.1651

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