GENERAL INFO

Title: 000229722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O3
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: -653.553621978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5117 1.0547 -0.6248 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9873 -80.0346 -82.4161 14.2483 1.1469 6.1428

JOB |

Energies

Energy Value Units
SCF Done: -653.553635640 Eh
Zero-point correction 0.249836 Eh
Thermal correction to Energy 0.264849 Eh
Thermal correction to Enthalpy 0.265793 Eh
Thermal correction to Gibbs Free Energy 0.203793 Eh
Sum of electronic and zero-point Energies -653.303800 Eh
Sum of electronic and thermal Energies -653.288787 Eh
Sum of electronic and thermal Enthalpies -653.287842 Eh
Sum of electronic and thermal Free Energies -653.349842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4073 0.4154 -1.2786 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6418 -75.0883 -88.5384 11.5773 -8.4934 0.7796

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