GENERAL INFO

Title: 000101540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82606
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: -572.969262925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2544 3.2414 3.0167 6.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6868 -66.7804 -63.5348 -4.6123 -6.2116 -3.8126

JOB |

Energies

Energy Value Units
SCF Done: -572.969280515 Eh
Zero-point correction 0.163518 Eh
Thermal correction to Energy 0.174642 Eh
Thermal correction to Enthalpy 0.175587 Eh
Thermal correction to Gibbs Free Energy 0.126414 Eh
Sum of electronic and zero-point Energies -572.805763 Eh
Sum of electronic and thermal Energies -572.794638 Eh
Sum of electronic and thermal Enthalpies -572.793694 Eh
Sum of electronic and thermal Free Energies -572.842867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3369 3.0754 3.0726 6.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1698 -66.9336 -63.8199 -4.8782 -6.5935 -4.0171

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