GENERAL INFO

Title: 000254232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20O3
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: -884.355457367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1243 0.6079 -0.0488 1.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2812 -116.1349 -113.9520 7.8217 -17.0808 -7.5420

JOB |

Energies

Energy Value Units
SCF Done: -884.355387680 Eh
Zero-point correction 0.327835 Eh
Thermal correction to Energy 0.347609 Eh
Thermal correction to Enthalpy 0.348553 Eh
Thermal correction to Gibbs Free Energy 0.279350 Eh
Sum of electronic and zero-point Energies -884.027552 Eh
Sum of electronic and thermal Energies -884.007779 Eh
Sum of electronic and thermal Enthalpies -884.006835 Eh
Sum of electronic and thermal Free Energies -884.076038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1260 0.6071 0.0019 1.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8383 -115.0819 -115.1408 -9.1640 -16.5369 7.5595

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