GENERAL INFO

Title: 000202545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 5
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: -725.406663693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1908 -1.3028 -0.4135 2.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0692 -77.6017 -86.5619 -5.3963 -4.7837 -6.5638

JOB |

Energies

Energy Value Units
SCF Done: -725.406672704 Eh
Zero-point correction 0.203849 Eh
Thermal correction to Energy 0.216721 Eh
Thermal correction to Enthalpy 0.217665 Eh
Thermal correction to Gibbs Free Energy 0.164072 Eh
Sum of electronic and zero-point Energies -725.202823 Eh
Sum of electronic and thermal Energies -725.189952 Eh
Sum of electronic and thermal Enthalpies -725.189008 Eh
Sum of electronic and thermal Free Energies -725.242601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1515 -1.3260 -0.5317 2.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6699 -77.2688 -87.4506 -5.1012 -4.7234 -6.3472

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