GENERAL INFO

Title: 000093989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64758
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: -573.876749705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6064 5.0687 0.9208 5.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4107 -73.4965 -73.3391 -3.7753 7.7605 0.8762

JOB |

Energies

Energy Value Units
SCF Done: -573.876757754 Eh
Zero-point correction 0.171373 Eh
Thermal correction to Energy 0.182852 Eh
Thermal correction to Enthalpy 0.183796 Eh
Thermal correction to Gibbs Free Energy 0.133061 Eh
Sum of electronic and zero-point Energies -573.705384 Eh
Sum of electronic and thermal Energies -573.693906 Eh
Sum of electronic and thermal Enthalpies -573.692962 Eh
Sum of electronic and thermal Free Energies -573.743697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6346 -5.0140 -1.1682 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0755 -73.3642 -72.8054 4.9232 -7.4125 0.8648

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