GENERAL INFO

Title: 000183880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 3
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: -691.641598246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0900 6.8176 -1.1630 8.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1822 -89.7986 -90.7569 -10.3360 0.9179 -0.4820

JOB |

Energies

Energy Value Units
SCF Done: -691.641622619 Eh
Zero-point correction 0.253553 Eh
Thermal correction to Energy 0.269636 Eh
Thermal correction to Enthalpy 0.270580 Eh
Thermal correction to Gibbs Free Energy 0.209862 Eh
Sum of electronic and zero-point Energies -691.388069 Eh
Sum of electronic and thermal Energies -691.371986 Eh
Sum of electronic and thermal Enthalpies -691.371042 Eh
Sum of electronic and thermal Free Energies -691.431760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0572 6.9332 -0.1896 8.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1228 -91.3912 -90.9135 -10.9053 -0.0758 -0.1505

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