GENERAL INFO

Title: 000267176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.199034366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0268 -2.3286 -2.6470 4.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9473 -106.1367 -110.1363 7.7516 7.0599 0.3329

JOB |

Energies

Energy Value Units
SCF Done: -808.198986123 Eh
Zero-point correction 0.315039 Eh
Thermal correction to Energy 0.334783 Eh
Thermal correction to Enthalpy 0.335727 Eh
Thermal correction to Gibbs Free Energy 0.263254 Eh
Sum of electronic and zero-point Energies -807.883947 Eh
Sum of electronic and thermal Energies -807.864204 Eh
Sum of electronic and thermal Enthalpies -807.863259 Eh
Sum of electronic and thermal Free Energies -807.935732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0900 3.4622 -0.2339 4.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1636 -107.5223 -108.6139 10.7973 -1.0029 1.3678

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