GENERAL INFO

Title: 000280566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.914352888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3915 -5.2659 -0.7166 5.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7537 -124.5301 -115.8846 0.3950 -3.7282 -4.5250

JOB |

Energies

Energy Value Units
SCF Done: -881.914335657 Eh
Zero-point correction 0.285415 Eh
Thermal correction to Energy 0.302837 Eh
Thermal correction to Enthalpy 0.303781 Eh
Thermal correction to Gibbs Free Energy 0.238380 Eh
Sum of electronic and zero-point Energies -881.628921 Eh
Sum of electronic and thermal Energies -881.611498 Eh
Sum of electronic and thermal Enthalpies -881.610554 Eh
Sum of electronic and thermal Free Energies -881.675955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3974 -5.2819 0.5734 5.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2628 -124.8045 -115.7080 0.4744 -3.6777 4.2456

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