GENERAL INFO

Title: 000236043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136734
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: -843.919066642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2411 -1.1475 0.7215 1.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6077 -107.0342 -115.6029 -9.6787 -10.6523 -6.9284

JOB |

Energies

Energy Value Units
SCF Done: -843.919117423 Eh
Zero-point correction 0.281258 Eh
Thermal correction to Energy 0.297948 Eh
Thermal correction to Enthalpy 0.298893 Eh
Thermal correction to Gibbs Free Energy 0.234957 Eh
Sum of electronic and zero-point Energies -843.637859 Eh
Sum of electronic and thermal Energies -843.621169 Eh
Sum of electronic and thermal Enthalpies -843.620225 Eh
Sum of electronic and thermal Free Energies -843.684160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3018 1.1694 0.6619 1.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0886 -105.5185 -116.5987 -8.9024 11.2712 6.1132

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