GENERAL INFO

Title: 000245535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O3
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: -927.184678051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 -2.4070 0.4638 2.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0222 -138.1733 -130.5925 5.5901 -1.3062 1.7462

JOB |

Energies

Energy Value Units
SCF Done: -927.184622100 Eh
Zero-point correction 0.421349 Eh
Thermal correction to Energy 0.444332 Eh
Thermal correction to Enthalpy 0.445276 Eh
Thermal correction to Gibbs Free Energy 0.365326 Eh
Sum of electronic and zero-point Energies -926.763273 Eh
Sum of electronic and thermal Energies -926.740290 Eh
Sum of electronic and thermal Enthalpies -926.739346 Eh
Sum of electronic and thermal Free Energies -926.819296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0311 -2.4511 0.0348 2.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0500 -138.4498 -130.2114 -6.5882 -0.0213 -0.1231

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