GENERAL INFO

Title: 000221769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O3
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: -845.029236642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.2342 0.7302 0.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1772 -117.0925 -104.6412 0.0359 -0.0003 4.8120

JOB |

Energies

Energy Value Units
SCF Done: -845.029222200 Eh
Zero-point correction 0.301600 Eh
Thermal correction to Energy 0.319744 Eh
Thermal correction to Enthalpy 0.320688 Eh
Thermal correction to Gibbs Free Energy 0.250774 Eh
Sum of electronic and zero-point Energies -844.727622 Eh
Sum of electronic and thermal Energies -844.709478 Eh
Sum of electronic and thermal Enthalpies -844.708534 Eh
Sum of electronic and thermal Free Energies -844.778448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.7665 0.0227 0.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1795 -102.9892 -118.7427 0.0001 0.0029 0.0135

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