GENERAL INFO

Title: 000085572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54210
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: -768.950115922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6648 -1.5242 -3.6470 6.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5182 -96.1340 -109.8335 -6.8850 -7.2285 -5.7901

JOB |

Energies

Energy Value Units
SCF Done: -768.950134948 Eh
Zero-point correction 0.287380 Eh
Thermal correction to Energy 0.304809 Eh
Thermal correction to Enthalpy 0.305754 Eh
Thermal correction to Gibbs Free Energy 0.240581 Eh
Sum of electronic and zero-point Energies -768.662755 Eh
Sum of electronic and thermal Energies -768.645326 Eh
Sum of electronic and thermal Enthalpies -768.644381 Eh
Sum of electronic and thermal Free Energies -768.709554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6609 2.3697 -3.1695 6.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3386 -99.6359 -107.0815 -10.0789 5.2454 7.2645

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