GENERAL INFO

Title: 000299086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.946370335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0969 1.2926 0.6588 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7178 -96.3467 -99.7702 3.7790 -0.6473 4.1839

JOB |

Energies

Energy Value Units
SCF Done: -768.946346744 Eh
Zero-point correction 0.285160 Eh
Thermal correction to Energy 0.304030 Eh
Thermal correction to Enthalpy 0.304974 Eh
Thermal correction to Gibbs Free Energy 0.237000 Eh
Sum of electronic and zero-point Energies -768.661186 Eh
Sum of electronic and thermal Energies -768.642317 Eh
Sum of electronic and thermal Enthalpies -768.641372 Eh
Sum of electronic and thermal Free Energies -768.709347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8418 1.3761 0.8403 1.8189

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5110 -99.2028 -98.0532 1.5851 1.2238 4.5487

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