GENERAL INFO

Title: 000109371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -768.907150965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7879 -2.6325 1.1471 4.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7377 -107.2116 -93.4148 -2.5677 -5.8804 -2.9178

JOB |

Energies

Energy Value Units
SCF Done: -768.907175638 Eh
Zero-point correction 0.288471 Eh
Thermal correction to Energy 0.305544 Eh
Thermal correction to Enthalpy 0.306488 Eh
Thermal correction to Gibbs Free Energy 0.244629 Eh
Sum of electronic and zero-point Energies -768.618705 Eh
Sum of electronic and thermal Energies -768.601632 Eh
Sum of electronic and thermal Enthalpies -768.600688 Eh
Sum of electronic and thermal Free Energies -768.662547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0626 -2.2723 -0.9600 4.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6230 -106.3850 -93.9772 1.1536 -6.9385 2.7061

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