GENERAL INFO

Title: 000012506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12723
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: -498.984779290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4758 -0.6556 1.2470 2.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6312 -62.2841 -60.2573 8.0806 6.1334 -2.9511

JOB |

Energies

Energy Value Units
SCF Done: -498.984741339 Eh
Zero-point correction 0.182476 Eh
Thermal correction to Energy 0.191717 Eh
Thermal correction to Enthalpy 0.192661 Eh
Thermal correction to Gibbs Free Energy 0.146840 Eh
Sum of electronic and zero-point Energies -498.802266 Eh
Sum of electronic and thermal Energies -498.793024 Eh
Sum of electronic and thermal Enthalpies -498.792080 Eh
Sum of electronic and thermal Free Energies -498.837902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 0.4842 -1.2661 2.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4758 -63.1679 -59.6274 -8.3907 -5.4778 -2.8391

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