GENERAL INFO

Title: 000227276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143342
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: -806.799320879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4172 -2.0706 -0.1445 2.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1104 -104.3301 -118.1228 -11.8883 -0.3796 0.6415

JOB |

Energies

Energy Value Units
SCF Done: -806.799342147 Eh
Zero-point correction 0.280211 Eh
Thermal correction to Energy 0.297689 Eh
Thermal correction to Enthalpy 0.298633 Eh
Thermal correction to Gibbs Free Energy 0.232265 Eh
Sum of electronic and zero-point Energies -806.519131 Eh
Sum of electronic and thermal Energies -806.501654 Eh
Sum of electronic and thermal Enthalpies -806.500709 Eh
Sum of electronic and thermal Free Energies -806.567077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3988 -2.0881 0.0002 2.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3438 -104.6132 -118.1543 -11.3674 0.0097 0.0591

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