GENERAL INFO

Title: 000243356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36O3
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: -1046.10417702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1199 -3.5742 1.3248 3.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9475 -156.2972 -145.3395 -9.5244 -8.0063 -3.3579

JOB |

Energies

Energy Value Units
SCF Done: -1046.10417664 Eh
Zero-point correction 0.534338 Eh
Thermal correction to Energy 0.558958 Eh
Thermal correction to Enthalpy 0.559903 Eh
Thermal correction to Gibbs Free Energy 0.483302 Eh
Sum of electronic and zero-point Energies -1045.569838 Eh
Sum of electronic and thermal Energies -1045.545218 Eh
Sum of electronic and thermal Enthalpies -1045.544274 Eh
Sum of electronic and thermal Free Energies -1045.620875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1459 3.5738 -1.3032 3.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0115 -155.9692 -145.3760 9.4330 8.1219 -3.4344

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