GENERAL INFO

Title: 000014345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -727.501308574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3406 0.0908 -1.7614 3.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7697 -77.1882 -89.2581 7.7697 6.8176 -2.7522

JOB |

Energies

Energy Value Units
SCF Done: -727.501280651 Eh
Zero-point correction 0.228685 Eh
Thermal correction to Energy 0.245098 Eh
Thermal correction to Enthalpy 0.246042 Eh
Thermal correction to Gibbs Free Energy 0.184830 Eh
Sum of electronic and zero-point Energies -727.272595 Eh
Sum of electronic and thermal Energies -727.256183 Eh
Sum of electronic and thermal Enthalpies -727.255239 Eh
Sum of electronic and thermal Free Energies -727.316451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3865 0.1015 1.6712 3.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2760 -76.1455 -90.3987 -6.8917 -6.4141 -2.2479

Report data Creative Commons License
This HTML file Creative Commons License