GENERAL INFO

Title: 000280565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O3
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: -883.107440952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1026 5.5149 0.5533 5.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0396 -128.0442 -117.3984 -1.5048 -2.9481 -3.7149

JOB |

Energies

Energy Value Units
SCF Done: -883.107406264 Eh
Zero-point correction 0.305315 Eh
Thermal correction to Energy 0.324818 Eh
Thermal correction to Enthalpy 0.325762 Eh
Thermal correction to Gibbs Free Energy 0.255723 Eh
Sum of electronic and zero-point Energies -882.802092 Eh
Sum of electronic and thermal Energies -882.782588 Eh
Sum of electronic and thermal Enthalpies -882.781644 Eh
Sum of electronic and thermal Free Energies -882.851684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1100 -5.5349 -0.2717 5.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5685 -128.9026 -116.6013 -2.9084 2.4979 1.9330

Report data Creative Commons License
This HTML file Creative Commons License