GENERAL INFO

Title: 000123426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91357
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: -498.967908009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8811 -0.0025 -0.0015 3.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6591 -62.2449 -62.2433 -0.0020 -0.0012 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -498.967918698 Eh
Zero-point correction 0.182892 Eh
Thermal correction to Energy 0.191721 Eh
Thermal correction to Enthalpy 0.192665 Eh
Thermal correction to Gibbs Free Energy 0.150103 Eh
Sum of electronic and zero-point Energies -498.785026 Eh
Sum of electronic and thermal Energies -498.776198 Eh
Sum of electronic and thermal Enthalpies -498.775254 Eh
Sum of electronic and thermal Free Energies -498.817816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8811 0.0022 -0.0026 3.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7462 -62.2438 -62.2447 0.0014 -0.0010 0.0011

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