GENERAL INFO

Title: 000156698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95424
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: -650.192150398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5845 2.3459 -1.3412 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3880 -93.1143 -74.7819 -6.8169 -6.2402 0.8737

JOB |

Energies

Energy Value Units
SCF Done: -650.192138935 Eh
Zero-point correction 0.195119 Eh
Thermal correction to Energy 0.208819 Eh
Thermal correction to Enthalpy 0.209763 Eh
Thermal correction to Gibbs Free Energy 0.153973 Eh
Sum of electronic and zero-point Energies -649.997020 Eh
Sum of electronic and thermal Energies -649.983320 Eh
Sum of electronic and thermal Enthalpies -649.982375 Eh
Sum of electronic and thermal Free Energies -650.038166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6149 -2.4605 1.0725 3.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8892 -92.8727 -74.3417 6.0009 7.2734 -1.0263

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