GENERAL INFO

Title: 000292230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.256024575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4324 -93.6757 -81.1620 4.1227 0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -688.256020775 Eh
Zero-point correction 0.201025 Eh
Thermal correction to Energy 0.215691 Eh
Thermal correction to Enthalpy 0.216636 Eh
Thermal correction to Gibbs Free Energy 0.158759 Eh
Sum of electronic and zero-point Energies -688.054996 Eh
Sum of electronic and thermal Energies -688.040329 Eh
Sum of electronic and thermal Enthalpies -688.039385 Eh
Sum of electronic and thermal Free Energies -688.097261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3893 -93.7190 -81.1625 3.9441 0.0004 -0.0008

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