GENERAL INFO

Title: 000274622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
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: -650.253307812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7894 1.6371 -1.3212 2.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8304 -71.4544 -76.1917 -3.9257 2.3773 5.2734

JOB |

Energies

Energy Value Units
SCF Done: -650.253334100 Eh
Zero-point correction 0.197614 Eh
Thermal correction to Energy 0.210400 Eh
Thermal correction to Enthalpy 0.211344 Eh
Thermal correction to Gibbs Free Energy 0.158966 Eh
Sum of electronic and zero-point Energies -650.055720 Eh
Sum of electronic and thermal Energies -650.042934 Eh
Sum of electronic and thermal Enthalpies -650.041990 Eh
Sum of electronic and thermal Free Energies -650.094368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6509 -0.5884 -2.0687 2.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0267 -68.5534 -79.7393 -2.4705 -4.0824 0.3002

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