GENERAL INFO

Title: 000192722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1042.50891868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3050 -0.2061 -0.3153 0.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0334 -136.5466 -148.3395 3.8028 20.5133 1.4344

JOB |

Energies

Energy Value Units
SCF Done: -1042.50894672 Eh
Zero-point correction 0.464614 Eh
Thermal correction to Energy 0.488035 Eh
Thermal correction to Enthalpy 0.488979 Eh
Thermal correction to Gibbs Free Energy 0.413891 Eh
Sum of electronic and zero-point Energies -1042.044333 Eh
Sum of electronic and thermal Energies -1042.020912 Eh
Sum of electronic and thermal Enthalpies -1042.019968 Eh
Sum of electronic and thermal Free Energies -1042.095056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3103 -0.2013 0.3127 0.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5138 -136.4738 -148.0122 -2.9419 20.0967 -1.7320

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