GENERAL INFO

Title: 000239573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153847
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: -843.843881469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1225 1.7043 2.0422 2.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4937 -109.1831 -110.7804 5.3296 7.8035 0.8179

JOB |

Energies

Energy Value Units
SCF Done: -843.843846524 Eh
Zero-point correction 0.280344 Eh
Thermal correction to Energy 0.296766 Eh
Thermal correction to Enthalpy 0.297710 Eh
Thermal correction to Gibbs Free Energy 0.234247 Eh
Sum of electronic and zero-point Energies -843.563503 Eh
Sum of electronic and thermal Energies -843.547081 Eh
Sum of electronic and thermal Enthalpies -843.546137 Eh
Sum of electronic and thermal Free Energies -843.609600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6205 0.7818 -2.4685 2.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7022 -110.1649 -112.8007 -0.8760 5.1856 -0.4106

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