GENERAL INFO

Title: 000108125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -846.267680179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3356 -2.9743 -1.7425 4.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9478 -111.2551 -116.0668 -14.6787 -5.2976 -2.9799

JOB |

Energies

Energy Value Units
SCF Done: -846.267720019 Eh
Zero-point correction 0.320958 Eh
Thermal correction to Energy 0.340599 Eh
Thermal correction to Enthalpy 0.341543 Eh
Thermal correction to Gibbs Free Energy 0.274480 Eh
Sum of electronic and zero-point Energies -845.946762 Eh
Sum of electronic and thermal Energies -845.927121 Eh
Sum of electronic and thermal Enthalpies -845.926177 Eh
Sum of electronic and thermal Free Energies -845.993240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9190 -3.3164 1.6298 4.1639

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5758 -115.2918 -115.6907 14.1947 -3.4139 4.0795

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