GENERAL INFO

Title: 000244503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.963522914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5997 0.1274 0.2897 1.6307

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2317 -103.6453 -115.9604 1.1003 2.3817 -0.6640

JOB |

Energies

Energy Value Units
SCF Done: -807.963545081 Eh
Zero-point correction 0.304084 Eh
Thermal correction to Energy 0.320904 Eh
Thermal correction to Enthalpy 0.321848 Eh
Thermal correction to Gibbs Free Energy 0.256329 Eh
Sum of electronic and zero-point Energies -807.659461 Eh
Sum of electronic and thermal Energies -807.642641 Eh
Sum of electronic and thermal Enthalpies -807.641697 Eh
Sum of electronic and thermal Free Energies -807.707216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5854 -0.3122 0.2202 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4638 -113.4810 -105.8672 -2.5800 2.2627 4.6634

Report data Creative Commons License
This HTML file Creative Commons License