GENERAL INFO

Title: 000107445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85034
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: -572.938140117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9252 -0.6782 0.0088 2.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8755 -70.2649 -63.6891 7.4655 0.2754 0.4454

JOB |

Energies

Energy Value Units
SCF Done: -572.938133077 Eh
Zero-point correction 0.160447 Eh
Thermal correction to Energy 0.173555 Eh
Thermal correction to Enthalpy 0.174499 Eh
Thermal correction to Gibbs Free Energy 0.119181 Eh
Sum of electronic and zero-point Energies -572.777686 Eh
Sum of electronic and thermal Energies -572.764578 Eh
Sum of electronic and thermal Enthalpies -572.763634 Eh
Sum of electronic and thermal Free Energies -572.818952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9066 0.7284 0.0241 2.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0368 -69.8084 -63.6757 8.1970 0.0290 -0.0373

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