GENERAL INFO

Title: 000225872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134326
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: -844.058535928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1670 0.1379 4.1223 4.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1768 -103.1911 -99.9754 -4.6292 2.7335 -3.0183

JOB |

Energies

Energy Value Units
SCF Done: -844.058546977 Eh
Zero-point correction 0.289291 Eh
Thermal correction to Energy 0.308454 Eh
Thermal correction to Enthalpy 0.309399 Eh
Thermal correction to Gibbs Free Energy 0.240130 Eh
Sum of electronic and zero-point Energies -843.769256 Eh
Sum of electronic and thermal Energies -843.750093 Eh
Sum of electronic and thermal Enthalpies -843.749148 Eh
Sum of electronic and thermal Free Energies -843.818417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0632 0.7093 4.0662 4.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6632 -104.2236 -99.2806 -4.3780 3.6983 -2.6158

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