GENERAL INFO

Title: 000246100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151916
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: -768.964359439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5334 0.1985 1.9936 2.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1811 -102.3270 -117.5219 -3.8516 9.6705 1.3615

JOB |

Energies

Energy Value Units
SCF Done: -768.964374235 Eh
Zero-point correction 0.288263 Eh
Thermal correction to Energy 0.306311 Eh
Thermal correction to Enthalpy 0.307255 Eh
Thermal correction to Gibbs Free Energy 0.238433 Eh
Sum of electronic and zero-point Energies -768.676111 Eh
Sum of electronic and thermal Energies -768.658064 Eh
Sum of electronic and thermal Enthalpies -768.657119 Eh
Sum of electronic and thermal Free Energies -768.725941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6497 -1.9620 0.1632 2.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8369 -114.9825 -101.7139 -12.3928 -5.8069 -0.3302

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