GENERAL INFO

Title: 000225873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134296
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: -844.070905648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 -0.0556 -1.8634 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3773 -104.6622 -107.6822 1.7874 -5.6807 1.3123

JOB |

Energies

Energy Value Units
SCF Done: -844.070946972 Eh
Zero-point correction 0.294461 Eh
Thermal correction to Energy 0.310621 Eh
Thermal correction to Enthalpy 0.311565 Eh
Thermal correction to Gibbs Free Energy 0.249871 Eh
Sum of electronic and zero-point Energies -843.776486 Eh
Sum of electronic and thermal Energies -843.760326 Eh
Sum of electronic and thermal Enthalpies -843.759382 Eh
Sum of electronic and thermal Free Energies -843.821076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1099 -0.2291 -1.8301 2.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1392 -104.4932 -107.8332 1.1268 -5.6155 1.0428

Report data Creative Commons License
This HTML file Creative Commons License