GENERAL INFO

Title: 000074652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41999
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: -691.653990389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4501 -2.8682 0.2426 3.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3446 -86.6885 -92.0920 -11.9548 1.3948 -0.6173

JOB |

Energies

Energy Value Units
SCF Done: -691.654044777 Eh
Zero-point correction 0.253854 Eh
Thermal correction to Energy 0.269450 Eh
Thermal correction to Enthalpy 0.270394 Eh
Thermal correction to Gibbs Free Energy 0.209931 Eh
Sum of electronic and zero-point Energies -691.400191 Eh
Sum of electronic and thermal Energies -691.384595 Eh
Sum of electronic and thermal Enthalpies -691.383651 Eh
Sum of electronic and thermal Free Energies -691.444114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4700 -2.8683 -0.0157 3.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4864 -87.0151 -92.1684 12.1756 0.0630 -0.0415

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