GENERAL INFO

Title: 000033198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21975
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: -725.331290207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4990 -1.3600 0.1969 2.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9712 -89.1632 -78.7722 10.9561 -0.1827 -2.7193

JOB |

Energies

Energy Value Units
SCF Done: -725.331301476 Eh
Zero-point correction 0.199002 Eh
Thermal correction to Energy 0.214509 Eh
Thermal correction to Enthalpy 0.215453 Eh
Thermal correction to Gibbs Free Energy 0.152667 Eh
Sum of electronic and zero-point Energies -725.132299 Eh
Sum of electronic and thermal Energies -725.116792 Eh
Sum of electronic and thermal Enthalpies -725.115848 Eh
Sum of electronic and thermal Free Energies -725.178635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4916 -1.3476 0.3305 2.8519

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1367 -89.8555 -78.2439 10.8324 -1.4780 -1.5615

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