GENERAL INFO

Title: 000184526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112627
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: -650.233611307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6912 1.8217 0.1413 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3977 -84.5653 -77.8122 -15.7467 1.3037 -0.4326

JOB |

Energies

Energy Value Units
SCF Done: -650.233602765 Eh
Zero-point correction 0.194293 Eh
Thermal correction to Energy 0.208881 Eh
Thermal correction to Enthalpy 0.209825 Eh
Thermal correction to Gibbs Free Energy 0.151248 Eh
Sum of electronic and zero-point Energies -650.039309 Eh
Sum of electronic and thermal Energies -650.024722 Eh
Sum of electronic and thermal Enthalpies -650.023777 Eh
Sum of electronic and thermal Free Energies -650.082355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6846 1.8316 -0.1390 3.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9836 -84.6459 -77.9299 -15.3055 2.7755 0.7309

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