GENERAL INFO

Title: 000224232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.843595127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8033 -2.5218 0.8411 2.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7486 -108.1294 -104.8558 -9.7932 3.9983 4.1420

JOB |

Energies

Energy Value Units
SCF Done: -732.843637241 Eh
Zero-point correction 0.298011 Eh
Thermal correction to Energy 0.315110 Eh
Thermal correction to Enthalpy 0.316054 Eh
Thermal correction to Gibbs Free Energy 0.251985 Eh
Sum of electronic and zero-point Energies -732.545626 Eh
Sum of electronic and thermal Energies -732.528527 Eh
Sum of electronic and thermal Enthalpies -732.527583 Eh
Sum of electronic and thermal Free Energies -732.591652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8665 2.5554 0.6578 2.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1015 -106.9601 -104.6726 -10.0184 -2.4674 -4.6474

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