GENERAL INFO

Title: 000238285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145662
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: -844.135011127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7206 -0.2522 -1.4246 1.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8625 -105.8874 -108.7528 -15.8283 6.0942 7.2371

JOB |

Energies

Energy Value Units
SCF Done: -844.135011202 Eh
Zero-point correction 0.290716 Eh
Thermal correction to Energy 0.309555 Eh
Thermal correction to Enthalpy 0.310499 Eh
Thermal correction to Gibbs Free Energy 0.239196 Eh
Sum of electronic and zero-point Energies -843.844295 Eh
Sum of electronic and thermal Energies -843.825456 Eh
Sum of electronic and thermal Enthalpies -843.824512 Eh
Sum of electronic and thermal Free Energies -843.895815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7610 -0.4949 -1.3372 1.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6071 -101.2492 -111.6872 -14.5137 9.4045 5.6449

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