GENERAL INFO

Title: 000194304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -572.851446214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9305 -0.2836 1.7602 3.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7776 -64.2332 -66.5293 -1.9525 1.2432 -0.7104

JOB |

Energies

Energy Value Units
SCF Done: -572.851465072 Eh
Zero-point correction 0.163743 Eh
Thermal correction to Energy 0.174418 Eh
Thermal correction to Enthalpy 0.175362 Eh
Thermal correction to Gibbs Free Energy 0.127656 Eh
Sum of electronic and zero-point Energies -572.687722 Eh
Sum of electronic and thermal Energies -572.677047 Eh
Sum of electronic and thermal Enthalpies -572.676103 Eh
Sum of electronic and thermal Free Energies -572.723809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9297 0.2157 -1.7708 3.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2930 -64.9148 -66.5015 2.6685 1.7177 0.8306

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