GENERAL INFO

Title: 000226166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134066
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: -883.125263507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2024 0.1806 -2.2718 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8991 -115.2067 -109.1751 -4.8861 -4.0043 4.7389

JOB |

Energies

Energy Value Units
SCF Done: -883.125214681 Eh
Zero-point correction 0.306611 Eh
Thermal correction to Energy 0.325686 Eh
Thermal correction to Enthalpy 0.326630 Eh
Thermal correction to Gibbs Free Energy 0.256655 Eh
Sum of electronic and zero-point Energies -882.818603 Eh
Sum of electronic and thermal Energies -882.799529 Eh
Sum of electronic and thermal Enthalpies -882.798585 Eh
Sum of electronic and thermal Free Energies -882.868560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2744 -0.1289 -2.2034 3.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2013 -113.2789 -113.9165 -3.1176 -2.8102 5.0514

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