GENERAL INFO

Title: 000158411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -770.108141991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9770 -0.7917 0.2814 2.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5581 -91.4504 -102.3423 10.0818 -4.2790 -2.1671

JOB |

Energies

Energy Value Units
SCF Done: -770.108185467 Eh
Zero-point correction 0.307962 Eh
Thermal correction to Energy 0.327295 Eh
Thermal correction to Enthalpy 0.328239 Eh
Thermal correction to Gibbs Free Energy 0.258917 Eh
Sum of electronic and zero-point Energies -769.800223 Eh
Sum of electronic and thermal Energies -769.780891 Eh
Sum of electronic and thermal Enthalpies -769.779947 Eh
Sum of electronic and thermal Free Energies -769.849269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9896 -0.7013 0.4012 2.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5275 -90.7911 -102.5451 9.5173 -4.4816 -2.4278

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