GENERAL INFO

Title: 000249723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153121
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: -768.939282248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8279 3.6979 -0.4360 3.8144

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9291 -101.9435 -104.7966 -0.4228 -0.5862 -0.0707

JOB |

Energies

Energy Value Units
SCF Done: -768.939277295 Eh
Zero-point correction 0.286844 Eh
Thermal correction to Energy 0.304409 Eh
Thermal correction to Enthalpy 0.305353 Eh
Thermal correction to Gibbs Free Energy 0.238506 Eh
Sum of electronic and zero-point Energies -768.652433 Eh
Sum of electronic and thermal Energies -768.634869 Eh
Sum of electronic and thermal Enthalpies -768.633925 Eh
Sum of electronic and thermal Free Energies -768.700772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8259 -3.7235 0.0600 3.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6470 -102.0280 -104.7853 0.2383 0.0232 -0.3393

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