GENERAL INFO

Title: 000000701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2380
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: -498.994209586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8389 -1.4790 -2.1426 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0557 -60.9283 -62.7473 -3.0928 -6.9164 2.3704

JOB |

Energies

Energy Value Units
SCF Done: -498.994233739 Eh
Zero-point correction 0.179224 Eh
Thermal correction to Energy 0.190698 Eh
Thermal correction to Enthalpy 0.191642 Eh
Thermal correction to Gibbs Free Energy 0.141317 Eh
Sum of electronic and zero-point Energies -498.815010 Eh
Sum of electronic and thermal Energies -498.803536 Eh
Sum of electronic and thermal Enthalpies -498.802592 Eh
Sum of electronic and thermal Free Energies -498.852916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8972 -0.1392 2.5347 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4034 -63.6928 -60.2684 -2.3514 7.7422 0.1793

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