GENERAL INFO

Title: 000237561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144404
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: -691.621937448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 1.2308 -1.3721 1.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2760 -79.7285 -95.3323 -12.2041 -16.2745 -4.8414

JOB |

Energies

Energy Value Units
SCF Done: -691.621936933 Eh
Zero-point correction 0.252590 Eh
Thermal correction to Energy 0.269254 Eh
Thermal correction to Enthalpy 0.270198 Eh
Thermal correction to Gibbs Free Energy 0.205874 Eh
Sum of electronic and zero-point Energies -691.369347 Eh
Sum of electronic and thermal Energies -691.352683 Eh
Sum of electronic and thermal Enthalpies -691.351739 Eh
Sum of electronic and thermal Free Energies -691.416063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3878 1.3144 1.2715 1.8694

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3086 -79.2514 -94.3958 11.3944 -17.3161 2.8075

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