GENERAL INFO

Title: 000083084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52026
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: -498.983347427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2854 3.0383 1.0639 5.3598

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3302 -63.7648 -59.0468 8.8202 2.6246 -2.3039

JOB |

Energies

Energy Value Units
SCF Done: -498.983359801 Eh
Zero-point correction 0.179039 Eh
Thermal correction to Energy 0.191370 Eh
Thermal correction to Enthalpy 0.192314 Eh
Thermal correction to Gibbs Free Energy 0.138751 Eh
Sum of electronic and zero-point Energies -498.804321 Eh
Sum of electronic and thermal Energies -498.791990 Eh
Sum of electronic and thermal Enthalpies -498.791046 Eh
Sum of electronic and thermal Free Energies -498.844609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3756 3.0013 -0.7588 5.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3238 -63.6627 -58.4631 -9.1206 1.2587 1.2080

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