GENERAL INFO

Title: 000221659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132674
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: -691.659552429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8208 -1.7885 -1.7453 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4654 -78.0282 -93.6421 0.6094 5.9390 -1.0438

JOB |

Energies

Energy Value Units
SCF Done: -691.659557248 Eh
Zero-point correction 0.254361 Eh
Thermal correction to Energy 0.269318 Eh
Thermal correction to Enthalpy 0.270263 Eh
Thermal correction to Gibbs Free Energy 0.210188 Eh
Sum of electronic and zero-point Energies -691.405196 Eh
Sum of electronic and thermal Energies -691.390239 Eh
Sum of electronic and thermal Enthalpies -691.389295 Eh
Sum of electronic and thermal Free Energies -691.449369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8004 1.3672 -2.0999 2.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1825 -78.6393 -93.2375 -0.7546 -5.4993 -2.1121

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