GENERAL INFO

Title: 000139522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74353
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: -650.246808840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0742 1.5913 -0.0919 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7160 -73.9671 -73.5097 4.9551 -12.3143 3.1677

JOB |

Energies

Energy Value Units
SCF Done: -650.246838728 Eh
Zero-point correction 0.197945 Eh
Thermal correction to Energy 0.211017 Eh
Thermal correction to Enthalpy 0.211961 Eh
Thermal correction to Gibbs Free Energy 0.157072 Eh
Sum of electronic and zero-point Energies -650.048894 Eh
Sum of electronic and thermal Energies -650.035822 Eh
Sum of electronic and thermal Enthalpies -650.034877 Eh
Sum of electronic and thermal Free Energies -650.089766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9585 -1.6627 -0.0983 1.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9386 -74.0142 -73.5430 -5.8036 12.0450 2.3863

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