GENERAL INFO

Title: 000246098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151918
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: -844.090834932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1225 1.3370 1.4970 2.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6079 -106.0884 -110.2146 -13.5876 0.1966 7.0195

JOB |

Energies

Energy Value Units
SCF Done: -844.090776426 Eh
Zero-point correction 0.292091 Eh
Thermal correction to Energy 0.311079 Eh
Thermal correction to Enthalpy 0.312023 Eh
Thermal correction to Gibbs Free Energy 0.241856 Eh
Sum of electronic and zero-point Energies -843.798686 Eh
Sum of electronic and thermal Energies -843.779697 Eh
Sum of electronic and thermal Enthalpies -843.778753 Eh
Sum of electronic and thermal Free Energies -843.848921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0553 1.3206 -1.5162 2.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4549 -103.7102 -110.6509 14.6584 0.6325 -7.0426

Report data Creative Commons License
This HTML file Creative Commons License