GENERAL INFO

Title: 000237454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O4
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: -844.071571258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4220 0.9571 -0.0333 2.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0371 -107.6326 -105.3760 -3.7735 5.4143 -0.8127

JOB |

Energies

Energy Value Units
SCF Done: -844.071573327 Eh
Zero-point correction 0.293843 Eh
Thermal correction to Energy 0.310860 Eh
Thermal correction to Enthalpy 0.311804 Eh
Thermal correction to Gibbs Free Energy 0.249168 Eh
Sum of electronic and zero-point Energies -843.777731 Eh
Sum of electronic and thermal Energies -843.760714 Eh
Sum of electronic and thermal Enthalpies -843.759769 Eh
Sum of electronic and thermal Free Energies -843.822405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4387 0.3254 -0.8552 2.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6146 -106.2409 -106.9196 3.6601 5.0824 1.2728

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