GENERAL INFO

Title: 000113342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87646
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: -499.000055308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5480 1.2591 -1.5230 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1082 -70.1486 -56.9598 -1.9024 -1.6591 4.6518

JOB |

Energies

Energy Value Units
SCF Done: -499.000063201 Eh
Zero-point correction 0.180394 Eh
Thermal correction to Energy 0.192284 Eh
Thermal correction to Enthalpy 0.193228 Eh
Thermal correction to Gibbs Free Energy 0.140254 Eh
Sum of electronic and zero-point Energies -498.819669 Eh
Sum of electronic and thermal Energies -498.807779 Eh
Sum of electronic and thermal Enthalpies -498.806835 Eh
Sum of electronic and thermal Free Energies -498.859809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5791 -1.2866 1.4881 2.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0964 -70.4274 -57.0223 1.9446 1.6663 4.7034

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