GENERAL INFO

Title: 000265740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.051697712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6366 2.1449 -0.4440 2.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5659 -68.7358 -85.1521 -5.6105 2.2890 0.4958

JOB |

Energies

Energy Value Units
SCF Done: -649.051692312 Eh
Zero-point correction 0.176172 Eh
Thermal correction to Energy 0.188168 Eh
Thermal correction to Enthalpy 0.189113 Eh
Thermal correction to Gibbs Free Energy 0.136671 Eh
Sum of electronic and zero-point Energies -648.875520 Eh
Sum of electronic and thermal Energies -648.863524 Eh
Sum of electronic and thermal Enthalpies -648.862580 Eh
Sum of electronic and thermal Free Energies -648.915021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 1.6801 -1.3284 2.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0158 -72.0372 -82.7424 -3.4770 3.8272 -5.8078

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