GENERAL INFO

Title: 000107399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85056
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: -498.972368725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6752 0.0562 0.1721 2.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4674 -65.9290 -60.2593 2.6616 -1.7266 -0.5309

JOB |

Energies

Energy Value Units
SCF Done: -498.972350318 Eh
Zero-point correction 0.179550 Eh
Thermal correction to Energy 0.191982 Eh
Thermal correction to Enthalpy 0.192926 Eh
Thermal correction to Gibbs Free Energy 0.139171 Eh
Sum of electronic and zero-point Energies -498.792800 Eh
Sum of electronic and thermal Energies -498.780369 Eh
Sum of electronic and thermal Enthalpies -498.779424 Eh
Sum of electronic and thermal Free Energies -498.833179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6800 -0.0717 0.0379 2.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7943 -65.9841 -60.3634 -2.5977 -0.1425 -0.1062

Report data Creative Commons License
This HTML file Creative Commons License