GENERAL INFO

Title: 000240935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148273
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: -883.126490690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2354 0.0605 0.3579 0.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4255 -122.0078 -112.1820 1.6699 -9.7957 2.5925

JOB |

Energies

Energy Value Units
SCF Done: -883.126475648 Eh
Zero-point correction 0.305734 Eh
Thermal correction to Energy 0.325045 Eh
Thermal correction to Enthalpy 0.325989 Eh
Thermal correction to Gibbs Free Energy 0.253101 Eh
Sum of electronic and zero-point Energies -882.820741 Eh
Sum of electronic and thermal Energies -882.801430 Eh
Sum of electronic and thermal Enthalpies -882.800486 Eh
Sum of electronic and thermal Free Energies -882.873375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2386 0.3497 0.0882 0.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6938 -112.2163 -121.5916 10.1223 -1.6861 2.9238

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