GENERAL INFO

Title: 000069240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42490
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: -572.923655091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1732 -1.1560 -2.0173 3.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1686 -51.7171 -69.4470 -1.5179 -2.6863 -3.3119

JOB |

Energies

Energy Value Units
SCF Done: -572.923642514 Eh
Zero-point correction 0.161307 Eh
Thermal correction to Energy 0.174127 Eh
Thermal correction to Enthalpy 0.175071 Eh
Thermal correction to Gibbs Free Energy 0.120004 Eh
Sum of electronic and zero-point Energies -572.762336 Eh
Sum of electronic and thermal Energies -572.749515 Eh
Sum of electronic and thermal Enthalpies -572.748571 Eh
Sum of electronic and thermal Free Energies -572.803639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2946 0.6789 -2.0987 3.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6045 -51.1519 -69.8743 -0.1416 3.1767 1.0871

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