GENERAL INFO

Title: 000276537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174638
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: -611.004203521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6064 -0.0315 -0.1215 5.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8519 -73.6752 -67.4994 10.4340 -0.2103 0.4970

JOB |

Energies

Energy Value Units
SCF Done: -611.004189913 Eh
Zero-point correction 0.168034 Eh
Thermal correction to Energy 0.179902 Eh
Thermal correction to Enthalpy 0.180846 Eh
Thermal correction to Gibbs Free Energy 0.129175 Eh
Sum of electronic and zero-point Energies -610.836155 Eh
Sum of electronic and thermal Energies -610.824288 Eh
Sum of electronic and thermal Enthalpies -610.823344 Eh
Sum of electronic and thermal Free Energies -610.875015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6045 0.1972 -0.0004 5.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2172 -74.5486 -67.4831 -10.6452 0.0295 0.0122

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