GENERAL INFO

Title: 000103763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83503
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: -770.165920092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 1.7104 -0.1494 1.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9805 -97.4341 -102.2213 5.9073 0.9056 3.8070

JOB |

Energies

Energy Value Units
SCF Done: -770.165902132 Eh
Zero-point correction 0.309287 Eh
Thermal correction to Energy 0.327967 Eh
Thermal correction to Enthalpy 0.328911 Eh
Thermal correction to Gibbs Free Energy 0.264110 Eh
Sum of electronic and zero-point Energies -769.856615 Eh
Sum of electronic and thermal Energies -769.837935 Eh
Sum of electronic and thermal Enthalpies -769.836991 Eh
Sum of electronic and thermal Free Energies -769.901792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6292 -1.7149 -0.0813 1.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0281 -97.8227 -101.9564 6.0233 -1.0249 -3.8789

Report data Creative Commons License
This HTML file Creative Commons License