GENERAL INFO

Title: 000297208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O4
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: -611.009874008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0572 -1.9885 -0.2830 2.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2076 -71.1636 -72.7537 4.8141 3.6289 -0.4871

JOB |

Energies

Energy Value Units
SCF Done: -611.009827657 Eh
Zero-point correction 0.170609 Eh
Thermal correction to Energy 0.182049 Eh
Thermal correction to Enthalpy 0.182993 Eh
Thermal correction to Gibbs Free Energy 0.131774 Eh
Sum of electronic and zero-point Energies -610.839219 Eh
Sum of electronic and thermal Energies -610.827779 Eh
Sum of electronic and thermal Enthalpies -610.826834 Eh
Sum of electronic and thermal Free Energies -610.878053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9928 1.9826 -0.4847 2.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5195 -70.8487 -73.2527 4.1106 -3.1287 0.6651

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