GENERAL INFO

Title: 000096701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 3
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: -884.308926439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7416 1.2220 -0.2109 1.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7473 -128.3858 -105.8765 1.0493 -1.6222 0.6026

JOB |

Energies

Energy Value Units
SCF Done: -884.308916361 Eh
Zero-point correction 0.328452 Eh
Thermal correction to Energy 0.348206 Eh
Thermal correction to Enthalpy 0.349150 Eh
Thermal correction to Gibbs Free Energy 0.277687 Eh
Sum of electronic and zero-point Energies -883.980464 Eh
Sum of electronic and thermal Energies -883.960711 Eh
Sum of electronic and thermal Enthalpies -883.959767 Eh
Sum of electronic and thermal Free Energies -884.031229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7025 -1.2524 0.1616 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9862 -125.1329 -108.8251 0.8729 -0.6276 7.9246

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