GENERAL INFO

Title: 000230472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140781
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: -806.794252354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6385 -0.0937 1.5092 3.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9411 -109.2011 -110.7555 0.3872 0.3446 3.2781

JOB |

Energies

Energy Value Units
SCF Done: -806.794245524 Eh
Zero-point correction 0.278569 Eh
Thermal correction to Energy 0.296407 Eh
Thermal correction to Enthalpy 0.297352 Eh
Thermal correction to Gibbs Free Energy 0.230650 Eh
Sum of electronic and zero-point Energies -806.515676 Eh
Sum of electronic and thermal Energies -806.497838 Eh
Sum of electronic and thermal Enthalpies -806.496894 Eh
Sum of electronic and thermal Free Energies -806.563596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6424 0.7912 -1.2809 3.0413

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7107 -106.6333 -113.3249 -0.3389 0.1938 -0.4680

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