GENERAL INFO

Title: 000182975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 4
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: -844.061633162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0743 -0.6976 2.2627 2.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2743 -111.6013 -106.2229 -6.6930 -3.9250 2.9629

JOB |

Energies

Energy Value Units
SCF Done: -844.061673760 Eh
Zero-point correction 0.288201 Eh
Thermal correction to Energy 0.306368 Eh
Thermal correction to Enthalpy 0.307312 Eh
Thermal correction to Gibbs Free Energy 0.239700 Eh
Sum of electronic and zero-point Energies -843.773473 Eh
Sum of electronic and thermal Energies -843.755306 Eh
Sum of electronic and thermal Enthalpies -843.754362 Eh
Sum of electronic and thermal Free Energies -843.821974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2006 0.5607 2.2935 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6757 -102.4763 -106.1502 -8.0867 1.7927 -5.3423

Report data Creative Commons License
This HTML file Creative Commons License