GENERAL INFO

Title: 000224447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O3
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: -1043.74250437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1574 -1.7315 -3.6494 5.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8657 -144.5271 -154.5859 -2.9946 -9.5049 -7.5778

JOB |

Energies

Energy Value Units
SCF Done: -1043.74221341 Eh
Zero-point correction 0.489363 Eh
Thermal correction to Energy 0.512158 Eh
Thermal correction to Enthalpy 0.513102 Eh
Thermal correction to Gibbs Free Energy 0.437071 Eh
Sum of electronic and zero-point Energies -1043.252850 Eh
Sum of electronic and thermal Energies -1043.230056 Eh
Sum of electronic and thermal Enthalpies -1043.229111 Eh
Sum of electronic and thermal Free Energies -1043.305142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1367 2.7875 2.9436 5.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9538 -149.4924 -149.5899 6.1726 7.7634 -9.1766

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