GENERAL INFO

Title: 000242752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O4
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: -574.160581254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5737 0.4515 1.9357 2.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0756 -65.4985 -69.8807 1.5045 -3.1303 1.1184

JOB |

Energies

Energy Value Units
SCF Done: -574.160587303 Eh
Zero-point correction 0.184083 Eh
Thermal correction to Energy 0.196695 Eh
Thermal correction to Enthalpy 0.197639 Eh
Thermal correction to Gibbs Free Energy 0.145528 Eh
Sum of electronic and zero-point Energies -573.976504 Eh
Sum of electronic and thermal Energies -573.963893 Eh
Sum of electronic and thermal Enthalpies -573.962948 Eh
Sum of electronic and thermal Free Energies -574.015060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1874 -0.9674 -1.8189 2.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2111 -63.2091 -71.2639 -3.1165 1.3905 -0.7313

Report data Creative Commons License
This HTML file Creative Commons License