GENERAL INFO

Title: 000226548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143917
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: -806.788525034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7742 4.8287 -0.3197 7.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1001 -103.8504 -115.1775 8.7687 -5.7981 3.2900

JOB |

Energies

Energy Value Units
SCF Done: -923.403956093 Eh
Zero-point correction 1.135659 Eh
Thermal correction to Energy 1.140279 Eh
Thermal correction to Enthalpy 1.141223 Eh
Thermal correction to Gibbs Free Energy 1.101522 Eh
Sum of electronic and zero-point Energies -922.268297 Eh
Sum of electronic and thermal Energies -922.263678 Eh
Sum of electronic and thermal Enthalpies -922.262733 Eh
Sum of electronic and thermal Free Energies -922.302435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1652 -4.5241 -0.1653 6.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7639 -119.5136 -124.3291 3.2313 6.1275 1.4862

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