GENERAL INFO

Title: 000286961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.53876491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2500 -0.1134 -0.0734 0.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7895 -136.0584 -142.5450 -11.5037 -2.1307 -1.7883

JOB |

Energies

Energy Value Units
SCF Done: -1042.53875263 Eh
Zero-point correction 0.464711 Eh
Thermal correction to Energy 0.489052 Eh
Thermal correction to Enthalpy 0.489997 Eh
Thermal correction to Gibbs Free Energy 0.413246 Eh
Sum of electronic and zero-point Energies -1042.074042 Eh
Sum of electronic and thermal Energies -1042.049700 Eh
Sum of electronic and thermal Enthalpies -1042.048756 Eh
Sum of electronic and thermal Free Energies -1042.125506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2513 -0.1077 0.0777 0.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5359 -136.1783 -142.6791 11.6356 -2.5613 1.5740

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