GENERAL INFO

Title: 000020736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13646
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: -572.933379354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4141 1.9600 0.4735 3.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8475 -62.7256 -72.6577 0.4175 -6.0948 4.0073

JOB |

Energies

Energy Value Units
SCF Done: -572.933347065 Eh
Zero-point correction 0.159891 Eh
Thermal correction to Energy 0.173064 Eh
Thermal correction to Enthalpy 0.174008 Eh
Thermal correction to Gibbs Free Energy 0.118363 Eh
Sum of electronic and zero-point Energies -572.773456 Eh
Sum of electronic and thermal Energies -572.760283 Eh
Sum of electronic and thermal Enthalpies -572.759339 Eh
Sum of electronic and thermal Free Energies -572.814984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3586 1.8306 -0.9900 3.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2831 -63.8902 -70.7838 -1.3323 -5.7180 -4.9539

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