GENERAL INFO

Title: 000220116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134990
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: -691.661064961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8297 -2.1670 0.7651 2.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5523 -80.4398 -94.1668 -4.9290 1.2991 4.4368

JOB |

Energies

Energy Value Units
SCF Done: -691.661034429 Eh
Zero-point correction 0.253650 Eh
Thermal correction to Energy 0.268863 Eh
Thermal correction to Enthalpy 0.269807 Eh
Thermal correction to Gibbs Free Energy 0.210035 Eh
Sum of electronic and zero-point Energies -691.407385 Eh
Sum of electronic and thermal Energies -691.392171 Eh
Sum of electronic and thermal Enthalpies -691.391227 Eh
Sum of electronic and thermal Free Energies -691.451000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9977 0.8213 -1.1415 2.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0348 -84.7806 -94.2070 -0.3719 -1.2320 3.7530

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