GENERAL INFO

Title: 000296896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O5
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: -725.415098055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7648 -2.2691 -2.0975 3.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2425 -83.6385 -83.2239 1.1651 0.6898 2.6710

JOB |

Energies

Energy Value Units
SCF Done: -725.415127676 Eh
Zero-point correction 0.204202 Eh
Thermal correction to Energy 0.217062 Eh
Thermal correction to Enthalpy 0.218006 Eh
Thermal correction to Gibbs Free Energy 0.163643 Eh
Sum of electronic and zero-point Energies -725.210926 Eh
Sum of electronic and thermal Energies -725.198066 Eh
Sum of electronic and thermal Enthalpies -725.197122 Eh
Sum of electronic and thermal Free Energies -725.251485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7225 2.3366 -2.0375 3.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3077 -83.5183 -83.3429 1.1547 -0.6397 -2.6842

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