GENERAL INFO

Title: 000228647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142220
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: -883.127955413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9436 0.7613 0.6542 1.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6145 -107.2789 -118.0798 1.0232 -1.8844 0.4510

JOB |

Energies

Energy Value Units
SCF Done: -883.127871135 Eh
Zero-point correction 0.306765 Eh
Thermal correction to Energy 0.324613 Eh
Thermal correction to Enthalpy 0.325557 Eh
Thermal correction to Gibbs Free Energy 0.256709 Eh
Sum of electronic and zero-point Energies -882.821106 Eh
Sum of electronic and thermal Energies -882.803258 Eh
Sum of electronic and thermal Enthalpies -882.802314 Eh
Sum of electronic and thermal Free Energies -882.871162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9281 0.5155 -0.8764 1.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4771 -108.1817 -117.9374 -2.0267 -0.6915 -2.3575

Report data Creative Commons License
This HTML file Creative Commons License