GENERAL INFO

Title: 000225490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -612.204042999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3623 0.2812 0.8065 1.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2334 -78.5265 -71.4435 -9.7398 3.4255 0.7326

JOB |

Energies

Energy Value Units
SCF Done: -612.204047167 Eh
Zero-point correction 0.190308 Eh
Thermal correction to Energy 0.203932 Eh
Thermal correction to Enthalpy 0.204876 Eh
Thermal correction to Gibbs Free Energy 0.146346 Eh
Sum of electronic and zero-point Energies -612.013739 Eh
Sum of electronic and thermal Energies -612.000116 Eh
Sum of electronic and thermal Enthalpies -611.999171 Eh
Sum of electronic and thermal Free Energies -612.057701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3579 0.2202 0.8327 1.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2385 -78.7108 -71.4054 -9.8610 2.8112 0.3417

JOB |

Energies

Energy Value Units
SCF Done: -612.204047167 Eh
Zero-point correction 0.190308 Eh
Thermal correction to Energy 0.203932 Eh
Thermal correction to Enthalpy 0.204876 Eh
Thermal correction to Gibbs Free Energy 0.146346 Eh
Sum of electronic and zero-point Energies -612.013739 Eh
Sum of electronic and thermal Energies -612.000116 Eh
Sum of electronic and thermal Enthalpies -611.999171 Eh
Sum of electronic and thermal Free Energies -612.057701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3579 0.2202 0.8327 1.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2385 -78.7108 -71.4054 -9.8610 2.8112 0.3417

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