GENERAL INFO

Title: 000179188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -883.142844243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6698 2.3404 -0.3503 2.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4550 -103.8349 -115.7011 -4.2717 0.5453 -0.5859

JOB |

Energies

Energy Value Units
SCF Done: -883.142821256 Eh
Zero-point correction 0.304684 Eh
Thermal correction to Energy 0.323838 Eh
Thermal correction to Enthalpy 0.324782 Eh
Thermal correction to Gibbs Free Energy 0.255391 Eh
Sum of electronic and zero-point Energies -882.838137 Eh
Sum of electronic and thermal Energies -882.818983 Eh
Sum of electronic and thermal Enthalpies -882.818039 Eh
Sum of electronic and thermal Free Energies -882.887430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6434 -2.3639 0.2122 2.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1671 -104.3288 -115.7362 4.1935 -0.2565 0.1288

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