GENERAL INFO

Title: 000220204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.833339832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7445 0.8416 1.2395 1.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0749 -99.5130 -118.6228 -0.9246 -8.2636 -1.2208

JOB |

Energies

Energy Value Units
SCF Done: -806.833332214 Eh
Zero-point correction 0.282805 Eh
Thermal correction to Energy 0.298952 Eh
Thermal correction to Enthalpy 0.299896 Eh
Thermal correction to Gibbs Free Energy 0.236201 Eh
Sum of electronic and zero-point Energies -806.550527 Eh
Sum of electronic and thermal Energies -806.534381 Eh
Sum of electronic and thermal Enthalpies -806.533436 Eh
Sum of electronic and thermal Free Energies -806.597132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7363 0.8578 1.2332 1.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7200 -99.6064 -118.7448 -0.9048 -7.9753 -1.5374

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