GENERAL INFO

Title: 000289586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O5
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: -686.135650259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4528 -3.5007 0.3895 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6667 -78.3097 -71.0791 -3.8618 -6.7291 4.7451

JOB |

Energies

Energy Value Units
SCF Done: -686.135602145 Eh
Zero-point correction 0.174089 Eh
Thermal correction to Energy 0.186136 Eh
Thermal correction to Enthalpy 0.187080 Eh
Thermal correction to Gibbs Free Energy 0.135449 Eh
Sum of electronic and zero-point Energies -685.961513 Eh
Sum of electronic and thermal Energies -685.949467 Eh
Sum of electronic and thermal Enthalpies -685.948522 Eh
Sum of electronic and thermal Free Energies -686.000153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5174 3.4341 -0.1836 5.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4788 -77.4260 -75.0479 -5.3343 9.2568 -4.0706

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