GENERAL INFO

Title: 000247586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149884
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: -808.001586648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8115 0.5554 1.3637 1.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3415 -103.9240 -111.0521 0.6982 1.3040 -6.0602

JOB |

Energies

Energy Value Units
SCF Done: -808.001660075 Eh
Zero-point correction 0.303084 Eh
Thermal correction to Energy 0.320734 Eh
Thermal correction to Enthalpy 0.321678 Eh
Thermal correction to Gibbs Free Energy 0.255940 Eh
Sum of electronic and zero-point Energies -807.698576 Eh
Sum of electronic and thermal Energies -807.680926 Eh
Sum of electronic and thermal Enthalpies -807.679982 Eh
Sum of electronic and thermal Free Energies -807.745720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9919 0.5527 1.2407 1.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9074 -103.6572 -111.5915 -0.1346 1.2507 -5.8582

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