GENERAL INFO

Title: 000169736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -845.090004695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6101 3.4049 -1.5867 3.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3700 -110.8356 -119.1040 -8.0925 -15.0205 2.4074

JOB |

Energies

Energy Value Units
SCF Done: -845.090019996 Eh
Zero-point correction 0.297687 Eh
Thermal correction to Energy 0.316900 Eh
Thermal correction to Enthalpy 0.317845 Eh
Thermal correction to Gibbs Free Energy 0.248317 Eh
Sum of electronic and zero-point Energies -844.792333 Eh
Sum of electronic and thermal Energies -844.773120 Eh
Sum of electronic and thermal Enthalpies -844.772175 Eh
Sum of electronic and thermal Free Energies -844.841703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6707 3.3503 -1.6755 3.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5048 -110.2765 -119.5102 -9.1150 -14.3436 2.2323

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