GENERAL INFO

Title: 000181805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -533.714271958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2385 3.1455 -0.0296 4.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2224 -58.8841 -60.9622 -8.5127 7.7153 3.6504

JOB |

Energies

Energy Value Units
SCF Done: -533.714308032 Eh
Zero-point correction 0.137113 Eh
Thermal correction to Energy 0.146629 Eh
Thermal correction to Enthalpy 0.147573 Eh
Thermal correction to Gibbs Free Energy 0.100902 Eh
Sum of electronic and zero-point Energies -533.577195 Eh
Sum of electronic and thermal Energies -533.567679 Eh
Sum of electronic and thermal Enthalpies -533.566735 Eh
Sum of electronic and thermal Free Energies -533.613406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6525 1.9686 1.7789 4.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9354 -61.1206 -57.3284 -11.5466 0.6503 1.4823

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