GENERAL INFO

Title: 000229097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.894142495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4623 -1.4158 1.9891 2.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0775 -111.2100 -103.9308 -2.9937 -0.4427 2.3474

JOB |

Energies

Energy Value Units
SCF Done: -843.894115018 Eh
Zero-point correction 0.276376 Eh
Thermal correction to Energy 0.294811 Eh
Thermal correction to Enthalpy 0.295755 Eh
Thermal correction to Gibbs Free Energy 0.226549 Eh
Sum of electronic and zero-point Energies -843.617739 Eh
Sum of electronic and thermal Energies -843.599304 Eh
Sum of electronic and thermal Enthalpies -843.598360 Eh
Sum of electronic and thermal Free Energies -843.667566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4754 -1.1398 2.1564 2.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9052 -110.5802 -105.0235 -2.7664 -0.0270 3.2240

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