GENERAL INFO

Title: 000035960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24083
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: -613.101883434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 3.1027 -1.4743 3.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8128 -62.7884 -81.0940 1.8684 2.4880 -0.5309

JOB |

Energies

Energy Value Units
SCF Done: -613.101886103 Eh
Zero-point correction 0.197362 Eh
Thermal correction to Energy 0.211006 Eh
Thermal correction to Enthalpy 0.211951 Eh
Thermal correction to Gibbs Free Energy 0.156867 Eh
Sum of electronic and zero-point Energies -612.904524 Eh
Sum of electronic and thermal Energies -612.890880 Eh
Sum of electronic and thermal Enthalpies -612.889936 Eh
Sum of electronic and thermal Free Energies -612.945019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4369 2.9239 1.1267 3.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0859 -65.3220 -81.6231 -4.4828 3.0556 -1.1592

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