GENERAL INFO

Title: 000088600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56386
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: -533.668783936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6540 -2.9898 0.2057 3.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4129 -61.9985 -65.2385 -4.1182 -6.7984 -7.2683

JOB |

Energies

Energy Value Units
SCF Done: -533.668789186 Eh
Zero-point correction 0.132664 Eh
Thermal correction to Energy 0.144213 Eh
Thermal correction to Enthalpy 0.145158 Eh
Thermal correction to Gibbs Free Energy 0.092933 Eh
Sum of electronic and zero-point Energies -533.536125 Eh
Sum of electronic and thermal Energies -533.524576 Eh
Sum of electronic and thermal Enthalpies -533.523632 Eh
Sum of electronic and thermal Free Energies -533.575856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2640 -1.7441 2.5091 3.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4241 -70.5118 -58.2505 -9.4828 0.2305 0.0936

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