GENERAL INFO

Title: 000170576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 3
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: -536.985192368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1252 3.5337 -0.9540 3.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7045 -68.2990 -63.7972 -1.1364 0.3592 2.1768

JOB |

Energies

Energy Value Units
SCF Done: -536.985212211 Eh
Zero-point correction 0.184597 Eh
Thermal correction to Energy 0.197113 Eh
Thermal correction to Enthalpy 0.198057 Eh
Thermal correction to Gibbs Free Energy 0.144419 Eh
Sum of electronic and zero-point Energies -536.800615 Eh
Sum of electronic and thermal Energies -536.788099 Eh
Sum of electronic and thermal Enthalpies -536.787155 Eh
Sum of electronic and thermal Free Energies -536.840794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2405 3.5817 -0.5444 3.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6043 -69.2084 -62.9114 0.9964 -0.1561 0.1189

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