GENERAL INFO

Title: 000066114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -574.161450580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2208 3.1038 -0.0442 3.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5960 -75.8847 -63.1271 -3.7448 0.3191 0.1675

JOB |

Energies

Energy Value Units
SCF Done: -574.161451973 Eh
Zero-point correction 0.184882 Eh
Thermal correction to Energy 0.198002 Eh
Thermal correction to Enthalpy 0.198947 Eh
Thermal correction to Gibbs Free Energy 0.141639 Eh
Sum of electronic and zero-point Energies -573.976570 Eh
Sum of electronic and thermal Energies -573.963450 Eh
Sum of electronic and thermal Enthalpies -573.962505 Eh
Sum of electronic and thermal Free Energies -574.019813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2209 -3.1040 0.0203 3.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7082 -76.0547 -63.1263 3.9256 -0.2438 0.0481

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