GENERAL INFO

Title: 000144407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 1
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: -733.998821004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5256 -0.4900 -1.9500 2.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8482 -98.8222 -111.4873 1.4209 5.5237 -5.3177

JOB |

Energies

Energy Value Units
SCF Done: -733.998852321 Eh
Zero-point correction 0.321652 Eh
Thermal correction to Energy 0.337630 Eh
Thermal correction to Enthalpy 0.338574 Eh
Thermal correction to Gibbs Free Energy 0.279481 Eh
Sum of electronic and zero-point Energies -733.677200 Eh
Sum of electronic and thermal Energies -733.661223 Eh
Sum of electronic and thermal Enthalpies -733.660278 Eh
Sum of electronic and thermal Free Energies -733.719371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5768 -0.4842 1.9102 2.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6323 -98.9150 -111.0816 -1.4661 6.0449 5.3137

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