GENERAL INFO

Title: 000076614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48653
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: -650.200975774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5443 -1.9205 0.3521 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6049 -71.4438 -76.6463 -7.4060 -4.2074 -2.2714

JOB |

Energies

Energy Value Units
SCF Done: -650.200968725 Eh
Zero-point correction 0.195883 Eh
Thermal correction to Energy 0.208263 Eh
Thermal correction to Enthalpy 0.209207 Eh
Thermal correction to Gibbs Free Energy 0.157831 Eh
Sum of electronic and zero-point Energies -650.005086 Eh
Sum of electronic and thermal Energies -649.992706 Eh
Sum of electronic and thermal Enthalpies -649.991762 Eh
Sum of electronic and thermal Free Energies -650.043138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4806 -1.9960 -0.3853 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2287 -71.0498 -76.5606 7.4482 -4.1080 2.2730

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