GENERAL INFO

Title: 000089554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57991
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: -572.972847321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4160 -0.3727 1.3454 1.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6277 -59.7434 -68.1703 4.4494 1.7246 -1.5796

JOB |

Energies

Energy Value Units
SCF Done: -572.972782691 Eh
Zero-point correction 0.165507 Eh
Thermal correction to Energy 0.175355 Eh
Thermal correction to Enthalpy 0.176299 Eh
Thermal correction to Gibbs Free Energy 0.128684 Eh
Sum of electronic and zero-point Energies -572.807275 Eh
Sum of electronic and thermal Energies -572.797428 Eh
Sum of electronic and thermal Enthalpies -572.796484 Eh
Sum of electronic and thermal Free Energies -572.844098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4684 -0.1740 -1.3299 1.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1731 -59.2025 -67.9413 -4.0482 1.7017 1.9652

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