GENERAL INFO

Title: 000151276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.863786768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0203 -2.5028 -0.7348 2.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6003 -61.5916 -74.1145 -0.0602 -16.0208 -3.5748

JOB |

Energies

Energy Value Units
SCF Done: -573.863812406 Eh
Zero-point correction 0.168749 Eh
Thermal correction to Energy 0.180056 Eh
Thermal correction to Enthalpy 0.181000 Eh
Thermal correction to Gibbs Free Energy 0.131365 Eh
Sum of electronic and zero-point Energies -573.695063 Eh
Sum of electronic and thermal Energies -573.683757 Eh
Sum of electronic and thermal Enthalpies -573.682812 Eh
Sum of electronic and thermal Free Energies -573.732447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2236 2.4523 -0.8619 2.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5452 -60.5846 -76.5569 1.1229 14.7389 3.4812

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