GENERAL INFO

Title: 000186885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -610.992816854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5932 -0.6952 1.4808 3.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4634 -62.7980 -73.1329 2.7620 15.9025 -2.3866

JOB |

Energies

Energy Value Units
SCF Done: -610.992815623 Eh
Zero-point correction 0.167837 Eh
Thermal correction to Energy 0.180327 Eh
Thermal correction to Enthalpy 0.181271 Eh
Thermal correction to Gibbs Free Energy 0.126843 Eh
Sum of electronic and zero-point Energies -610.824978 Eh
Sum of electronic and thermal Energies -610.812489 Eh
Sum of electronic and thermal Enthalpies -610.811545 Eh
Sum of electronic and thermal Free Energies -610.865972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6512 -1.0827 -1.0403 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0674 -62.4321 -70.9835 1.6684 14.4286 -0.1452

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