GENERAL INFO

Title: 000188138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118033
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: -610.994828546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9544 -1.5635 1.1782 4.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2736 -63.0906 -73.4943 2.6978 -12.8867 -1.6084

JOB |

Energies

Energy Value Units
SCF Done: -610.994837897 Eh
Zero-point correction 0.167837 Eh
Thermal correction to Energy 0.180298 Eh
Thermal correction to Enthalpy 0.181242 Eh
Thermal correction to Gibbs Free Energy 0.127264 Eh
Sum of electronic and zero-point Energies -610.827001 Eh
Sum of electronic and thermal Energies -610.814540 Eh
Sum of electronic and thermal Enthalpies -610.813596 Eh
Sum of electronic and thermal Free Energies -610.867574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1855 2.7212 1.3827 4.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4688 -65.9610 -72.4190 5.4817 13.6660 -1.9042

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