GENERAL INFO

Title: 000069092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -613.159867959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7574 1.9746 -0.1669 2.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9349 -77.2684 -78.9202 5.8139 0.7847 0.9677

JOB |

Energies

Energy Value Units
SCF Done: -613.159864143 Eh
Zero-point correction 0.198889 Eh
Thermal correction to Energy 0.211972 Eh
Thermal correction to Enthalpy 0.212916 Eh
Thermal correction to Gibbs Free Energy 0.157586 Eh
Sum of electronic and zero-point Energies -612.960975 Eh
Sum of electronic and thermal Energies -612.947892 Eh
Sum of electronic and thermal Enthalpies -612.946948 Eh
Sum of electronic and thermal Free Energies -613.002278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6930 -2.0283 0.1877 2.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0339 -77.4364 -78.9622 -4.5983 -0.6892 1.0400

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