GENERAL INFO

Title: 000278605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176823
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: -649.056062951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3678 2.1382 -3.7362 4.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5211 -75.5383 -69.5781 -10.1584 1.9172 3.6679

JOB |

Energies

Energy Value Units
SCF Done: -649.056107155 Eh
Zero-point correction 0.177745 Eh
Thermal correction to Energy 0.188903 Eh
Thermal correction to Enthalpy 0.189847 Eh
Thermal correction to Gibbs Free Energy 0.139610 Eh
Sum of electronic and zero-point Energies -648.878362 Eh
Sum of electronic and thermal Energies -648.867204 Eh
Sum of electronic and thermal Enthalpies -648.866260 Eh
Sum of electronic and thermal Free Energies -648.916498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1531 2.2169 -3.7625 4.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0617 -75.9206 -69.4749 -10.2920 2.6719 3.9563

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