GENERAL INFO

Title: 000171341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108010
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: -725.416658832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2693 -1.4084 -0.3355 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3368 -79.7202 -83.8677 -4.6887 -1.1035 7.0688

JOB |

Energies

Energy Value Units
SCF Done: -725.416689988 Eh
Zero-point correction 0.203390 Eh
Thermal correction to Energy 0.216486 Eh
Thermal correction to Enthalpy 0.217430 Eh
Thermal correction to Gibbs Free Energy 0.162950 Eh
Sum of electronic and zero-point Energies -725.213300 Eh
Sum of electronic and thermal Energies -725.200204 Eh
Sum of electronic and thermal Enthalpies -725.199260 Eh
Sum of electronic and thermal Free Energies -725.253740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2492 1.4743 0.1129 2.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3683 -78.5830 -85.1734 4.6518 0.9337 6.6800

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