GENERAL INFO

Title: 000123521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91264
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: -498.982990924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3124 -4.8908 0.1943 5.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4367 -72.4669 -57.8950 -2.2685 0.3240 0.5942

JOB |

Energies

Energy Value Units
SCF Done: -498.982990660 Eh
Zero-point correction 0.179499 Eh
Thermal correction to Energy 0.191833 Eh
Thermal correction to Enthalpy 0.192778 Eh
Thermal correction to Gibbs Free Energy 0.138667 Eh
Sum of electronic and zero-point Energies -498.803491 Eh
Sum of electronic and thermal Energies -498.791157 Eh
Sum of electronic and thermal Enthalpies -498.790213 Eh
Sum of electronic and thermal Free Energies -498.844324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 -4.8917 0.0576 5.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3790 -72.5764 -57.8697 2.3243 0.1901 0.0764

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