GENERAL INFO

Title: 000244761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.025703524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3878 3.3936 -0.0004 5.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2174 -84.9873 -75.0708 13.6431 -0.0037 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -649.025708263 Eh
Zero-point correction 0.173624 Eh
Thermal correction to Energy 0.186597 Eh
Thermal correction to Enthalpy 0.187542 Eh
Thermal correction to Gibbs Free Energy 0.133196 Eh
Sum of electronic and zero-point Energies -648.852084 Eh
Sum of electronic and thermal Energies -648.839111 Eh
Sum of electronic and thermal Enthalpies -648.838167 Eh
Sum of electronic and thermal Free Energies -648.892512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3599 -3.4294 -0.0004 5.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4436 -85.1879 -75.0708 13.9540 0.0017 -0.0025

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