GENERAL INFO

Title: 000238818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3
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: -691.617529802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 -2.3115 -1.6958 3.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3314 -86.9729 -89.6474 2.1848 -2.0240 -0.8464

JOB |

Energies

Energy Value Units
SCF Done: -691.617464813 Eh
Zero-point correction 0.256669 Eh
Thermal correction to Energy 0.271259 Eh
Thermal correction to Enthalpy 0.272203 Eh
Thermal correction to Gibbs Free Energy 0.212654 Eh
Sum of electronic and zero-point Energies -691.360796 Eh
Sum of electronic and thermal Energies -691.346206 Eh
Sum of electronic and thermal Enthalpies -691.345262 Eh
Sum of electronic and thermal Free Energies -691.404811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9003 -2.8644 0.0687 3.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5832 -88.1522 -88.1118 -0.0500 -2.7560 1.3826

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