GENERAL INFO

Title: 000068329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3
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: -498.998946205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2118 3.0510 1.7708 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7308 -63.9941 -63.2816 4.8411 4.6912 2.0098

JOB |

Energies

Energy Value Units
SCF Done: -498.998950659 Eh
Zero-point correction 0.178964 Eh
Thermal correction to Energy 0.191326 Eh
Thermal correction to Enthalpy 0.192270 Eh
Thermal correction to Gibbs Free Energy 0.138954 Eh
Sum of electronic and zero-point Energies -498.819987 Eh
Sum of electronic and thermal Energies -498.807625 Eh
Sum of electronic and thermal Enthalpies -498.806681 Eh
Sum of electronic and thermal Free Energies -498.859997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4576 0.4396 -3.4766 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2801 -64.2845 -63.3737 4.7360 6.1337 1.9109

Report data Creative Commons License
This HTML file Creative Commons License