GENERAL INFO

Title: 000038934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24632
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: -499.006168547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4355 -2.1286 -0.8451 2.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1665 -65.2224 -63.6570 5.6460 -2.7135 3.2928

JOB |

Energies

Energy Value Units
SCF Done: -499.006139833 Eh
Zero-point correction 0.180138 Eh
Thermal correction to Energy 0.192120 Eh
Thermal correction to Enthalpy 0.193064 Eh
Thermal correction to Gibbs Free Energy 0.139641 Eh
Sum of electronic and zero-point Energies -498.826002 Eh
Sum of electronic and thermal Energies -498.814020 Eh
Sum of electronic and thermal Enthalpies -498.813076 Eh
Sum of electronic and thermal Free Energies -498.866499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5314 0.2388 2.2572 2.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9407 -66.6798 -62.2203 -4.9322 -3.2746 -2.8188

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