GENERAL INFO

Title: 000234325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136011
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: -649.039618411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0074 -1.7833 0.4920 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9154 -63.3427 -80.3326 -11.1345 0.5805 3.9056

JOB |

Energies

Energy Value Units
SCF Done: -649.039643835 Eh
Zero-point correction 0.173866 Eh
Thermal correction to Energy 0.186915 Eh
Thermal correction to Enthalpy 0.187859 Eh
Thermal correction to Gibbs Free Energy 0.132061 Eh
Sum of electronic and zero-point Energies -648.865778 Eh
Sum of electronic and thermal Energies -648.852729 Eh
Sum of electronic and thermal Enthalpies -648.851784 Eh
Sum of electronic and thermal Free Energies -648.907582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3495 1.7674 -1.0915 2.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5463 -70.1197 -81.2039 8.2190 -3.4763 -0.2751

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