GENERAL INFO

Title: 000281665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192411
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: -612.200725619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0933 0.1790 1.0258 1.5099

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3919 -72.4002 -80.7831 4.1684 -0.9728 -14.2035

JOB |

Energies

Energy Value Units
SCF Done: -612.200733005 Eh
Zero-point correction 0.188632 Eh
Thermal correction to Energy 0.202777 Eh
Thermal correction to Enthalpy 0.203721 Eh
Thermal correction to Gibbs Free Energy 0.144555 Eh
Sum of electronic and zero-point Energies -612.012101 Eh
Sum of electronic and thermal Energies -611.997956 Eh
Sum of electronic and thermal Enthalpies -611.997012 Eh
Sum of electronic and thermal Free Energies -612.056178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7956 0.5309 -1.1681 1.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8517 -83.7080 -71.4891 -6.8509 -1.3449 11.7837

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