GENERAL INFO

Title: 000079560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 3
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: -843.865809331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9236 -1.9249 -1.5897 3.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9840 -108.1579 -111.6399 10.2701 2.8405 -3.0323

JOB |

Energies

Energy Value Units
SCF Done: -843.865817922 Eh
Zero-point correction 0.278904 Eh
Thermal correction to Energy 0.296337 Eh
Thermal correction to Enthalpy 0.297281 Eh
Thermal correction to Gibbs Free Energy 0.227738 Eh
Sum of electronic and zero-point Energies -843.586914 Eh
Sum of electronic and thermal Energies -843.569481 Eh
Sum of electronic and thermal Enthalpies -843.568537 Eh
Sum of electronic and thermal Free Energies -843.638080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8700 1.8113 -1.7762 3.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5041 -107.8599 -112.3846 9.6302 -3.7936 2.7472

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