GENERAL INFO

Title: 000021037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -571.731249070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9017 -1.6768 1.5383 2.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0290 -52.3845 -68.1839 6.2616 -0.3640 -0.5831

JOB |

Energies

Energy Value Units
SCF Done: -571.731261915 Eh
Zero-point correction 0.139710 Eh
Thermal correction to Energy 0.151055 Eh
Thermal correction to Enthalpy 0.151999 Eh
Thermal correction to Gibbs Free Energy 0.101122 Eh
Sum of electronic and zero-point Energies -571.591552 Eh
Sum of electronic and thermal Energies -571.580207 Eh
Sum of electronic and thermal Enthalpies -571.579263 Eh
Sum of electronic and thermal Free Energies -571.630140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8165 -1.5961 -1.6666 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4409 -53.0284 -68.0755 -6.6580 -0.8875 1.6975

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