GENERAL INFO

Title: 000152935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 4
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: -650.254615417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5366 -0.3310 1.6709 1.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5254 -72.9347 -73.6475 5.1819 4.5608 1.1725

JOB |

Energies

Energy Value Units
SCF Done: -650.254640657 Eh
Zero-point correction 0.198100 Eh
Thermal correction to Energy 0.210820 Eh
Thermal correction to Enthalpy 0.211764 Eh
Thermal correction to Gibbs Free Energy 0.158873 Eh
Sum of electronic and zero-point Energies -650.056540 Eh
Sum of electronic and thermal Energies -650.043820 Eh
Sum of electronic and thermal Enthalpies -650.042876 Eh
Sum of electronic and thermal Free Energies -650.095767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4605 -0.0504 1.7248 1.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6114 -71.1385 -74.4643 4.9727 3.5865 1.2632

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