GENERAL INFO

Title: 000225569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4
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: -572.923179503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6476 -1.5072 -1.7362 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2796 -65.1075 -70.1899 1.0898 -2.8768 0.5532

JOB |

Energies

Energy Value Units
SCF Done: -572.923182755 Eh
Zero-point correction 0.161110 Eh
Thermal correction to Energy 0.172788 Eh
Thermal correction to Enthalpy 0.173732 Eh
Thermal correction to Gibbs Free Energy 0.121859 Eh
Sum of electronic and zero-point Energies -572.762073 Eh
Sum of electronic and thermal Energies -572.750395 Eh
Sum of electronic and thermal Enthalpies -572.749451 Eh
Sum of electronic and thermal Free Energies -572.801324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6828 -1.4595 -1.7633 2.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4370 -65.4235 -70.2223 1.5884 -2.1901 0.5042

Report data Creative Commons License
This HTML file Creative Commons License