GENERAL INFO

Title: 000220098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O4
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: -650.234254304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7712 -1.9425 -0.9217 2.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6311 -77.4127 -81.9580 -5.3317 5.9747 -1.9103

JOB |

Energies

Energy Value Units
SCF Done: -650.234139951 Eh
Zero-point correction 0.197115 Eh
Thermal correction to Energy 0.210579 Eh
Thermal correction to Enthalpy 0.211523 Eh
Thermal correction to Gibbs Free Energy 0.155509 Eh
Sum of electronic and zero-point Energies -650.037025 Eh
Sum of electronic and thermal Energies -650.023561 Eh
Sum of electronic and thermal Enthalpies -650.022617 Eh
Sum of electronic and thermal Free Energies -650.078631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9197 -0.4932 1.9573 2.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9132 -82.1820 -81.0829 3.0168 0.2808 2.4318

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