GENERAL INFO

Title: 000270589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172738
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: -843.881027326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1126 -1.1014 -2.5496 2.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9804 -106.0361 -108.7803 -3.3230 0.5620 -0.2934

JOB |

Energies

Energy Value Units
SCF Done: -843.881031514 Eh
Zero-point correction 0.279122 Eh
Thermal correction to Energy 0.296619 Eh
Thermal correction to Enthalpy 0.297564 Eh
Thermal correction to Gibbs Free Energy 0.230995 Eh
Sum of electronic and zero-point Energies -843.601910 Eh
Sum of electronic and thermal Energies -843.584412 Eh
Sum of electronic and thermal Enthalpies -843.583468 Eh
Sum of electronic and thermal Free Energies -843.650036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1357 1.4006 -2.3876 2.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8344 -106.1585 -108.9192 -3.1374 -1.0860 0.5050

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