GENERAL INFO

Title: 000244992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4
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: -612.197754254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2047 2.0940 -0.2892 2.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9450 -76.5136 -68.6737 -1.8424 0.3975 5.7515

JOB |

Energies

Energy Value Units
SCF Done: -612.197749521 Eh
Zero-point correction 0.189544 Eh
Thermal correction to Energy 0.203266 Eh
Thermal correction to Enthalpy 0.204210 Eh
Thermal correction to Gibbs Free Energy 0.148497 Eh
Sum of electronic and zero-point Energies -612.008206 Eh
Sum of electronic and thermal Energies -611.994484 Eh
Sum of electronic and thermal Enthalpies -611.993540 Eh
Sum of electronic and thermal Free Energies -612.049253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 -1.9766 -0.7806 2.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0821 -73.4889 -71.8665 -1.7579 -0.8804 -7.0137

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