GENERAL INFO

Title: 000238039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143937
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: -843.889381692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1717 -0.8383 -1.4450 2.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2995 -115.1688 -121.5986 0.2736 -0.4271 -6.6501

JOB |

Energies

Energy Value Units
SCF Done: -843.889444646 Eh
Zero-point correction 0.276925 Eh
Thermal correction to Energy 0.295372 Eh
Thermal correction to Enthalpy 0.296317 Eh
Thermal correction to Gibbs Free Energy 0.228929 Eh
Sum of electronic and zero-point Energies -843.612520 Eh
Sum of electronic and thermal Energies -843.594072 Eh
Sum of electronic and thermal Enthalpies -843.593128 Eh
Sum of electronic and thermal Free Energies -843.660516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1398 1.6927 0.0097 2.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7624 -124.7724 -111.0196 -1.3898 0.0311 -0.0028

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