GENERAL INFO

Title: 000298293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187604
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: -574.110357931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3674 2.7794 1.4341 3.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5262 -65.6298 -64.6780 5.5633 0.3476 -5.6154

JOB |

Energies

Energy Value Units
SCF Done: -574.110321513 Eh
Zero-point correction 0.186484 Eh
Thermal correction to Energy 0.197517 Eh
Thermal correction to Enthalpy 0.198462 Eh
Thermal correction to Gibbs Free Energy 0.150148 Eh
Sum of electronic and zero-point Energies -573.923837 Eh
Sum of electronic and thermal Energies -573.912804 Eh
Sum of electronic and thermal Enthalpies -573.911860 Eh
Sum of electronic and thermal Free Energies -573.960173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3587 -2.5393 -1.8280 3.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6711 -64.0706 -66.3492 -5.3303 -1.2260 -5.7529

Report data Creative Commons License
This HTML file Creative Commons License