GENERAL INFO

Title: 000228535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O2
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: -805.606356413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7046 1.5939 2.8036 3.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9425 -108.2888 -113.9239 1.5987 -4.8663 1.4570

JOB |

Energies

Energy Value Units
SCF Done: -805.606356110 Eh
Zero-point correction 0.260152 Eh
Thermal correction to Energy 0.275462 Eh
Thermal correction to Enthalpy 0.276407 Eh
Thermal correction to Gibbs Free Energy 0.215694 Eh
Sum of electronic and zero-point Energies -805.346204 Eh
Sum of electronic and thermal Energies -805.330894 Eh
Sum of electronic and thermal Enthalpies -805.329950 Eh
Sum of electronic and thermal Free Energies -805.390662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4990 0.4196 3.2994 3.6482

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5771 -110.1419 -112.5326 3.5336 -2.0149 2.7115

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