GENERAL INFO

Title: 000249508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153277
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: -691.666596974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0649 -1.5575 -2.3327 4.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0941 -93.5481 -89.3643 2.3844 0.6554 -4.9750

JOB |

Energies

Energy Value Units
SCF Done: -691.666555824 Eh
Zero-point correction 0.255426 Eh
Thermal correction to Energy 0.270928 Eh
Thermal correction to Enthalpy 0.271873 Eh
Thermal correction to Gibbs Free Energy 0.209840 Eh
Sum of electronic and zero-point Energies -691.411130 Eh
Sum of electronic and thermal Energies -691.395627 Eh
Sum of electronic and thermal Enthalpies -691.394683 Eh
Sum of electronic and thermal Free Energies -691.456716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1117 -2.7366 0.2994 4.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5174 -93.8396 -88.5951 2.3829 -2.1437 4.6867

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