GENERAL INFO

Title: 000081466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49934
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: -498.951442925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1053 1.6905 1.9335 3.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4924 -60.7392 -61.5235 -5.6282 3.0572 -1.4134

JOB |

Energies

Energy Value Units
SCF Done: -498.951441395 Eh
Zero-point correction 0.179562 Eh
Thermal correction to Energy 0.191648 Eh
Thermal correction to Enthalpy 0.192592 Eh
Thermal correction to Gibbs Free Energy 0.139685 Eh
Sum of electronic and zero-point Energies -498.771880 Eh
Sum of electronic and thermal Energies -498.759794 Eh
Sum of electronic and thermal Enthalpies -498.758849 Eh
Sum of electronic and thermal Free Energies -498.811756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0682 1.8215 1.8530 3.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9450 -61.1652 -61.3169 -5.5734 3.2278 -1.4991

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