GENERAL INFO

Title: 000245987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.150880290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 1.8225 0.3336 2.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4996 -82.3769 -69.9054 1.9467 1.5600 1.9342

JOB |

Energies

Energy Value Units
SCF Done: -613.150874646 Eh
Zero-point correction 0.198897 Eh
Thermal correction to Energy 0.211739 Eh
Thermal correction to Enthalpy 0.212684 Eh
Thermal correction to Gibbs Free Energy 0.156792 Eh
Sum of electronic and zero-point Energies -612.951978 Eh
Sum of electronic and thermal Energies -612.939135 Eh
Sum of electronic and thermal Enthalpies -612.938191 Eh
Sum of electronic and thermal Free Energies -612.994083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5372 0.0404 -1.8649 2.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0525 -70.8849 -81.8058 0.4960 2.0250 3.3936

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