GENERAL INFO

Title: 000241240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147081
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: -843.875512602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3110 -0.0758 -0.4205 0.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4844 -115.2585 -106.0149 -0.6291 10.9497 3.2765

JOB |

Energies

Energy Value Units
SCF Done: -843.875526810 Eh
Zero-point correction 0.277872 Eh
Thermal correction to Energy 0.295763 Eh
Thermal correction to Enthalpy 0.296708 Eh
Thermal correction to Gibbs Free Energy 0.228007 Eh
Sum of electronic and zero-point Energies -843.597655 Eh
Sum of electronic and thermal Energies -843.579763 Eh
Sum of electronic and thermal Enthalpies -843.578819 Eh
Sum of electronic and thermal Free Energies -843.647520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3148 0.4178 0.0745 0.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7833 -105.5111 -115.3519 11.1587 -1.6846 2.6556

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