GENERAL INFO

Title: 000164446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100587
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: -650.249312504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0758 -3.9773 1.5335 4.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4056 -91.9542 -74.6606 2.0809 0.3104 3.4388

JOB |

Energies

Energy Value Units
SCF Done: -650.249323021 Eh
Zero-point correction 0.195924 Eh
Thermal correction to Energy 0.210084 Eh
Thermal correction to Enthalpy 0.211028 Eh
Thermal correction to Gibbs Free Energy 0.154062 Eh
Sum of electronic and zero-point Energies -650.053399 Eh
Sum of electronic and thermal Energies -650.039239 Eh
Sum of electronic and thermal Enthalpies -650.038295 Eh
Sum of electronic and thermal Free Energies -650.095261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0131 4.0042 1.5470 4.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5233 -92.0580 -74.8756 2.5487 -0.4244 -3.8163

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