GENERAL INFO

Title: 000015782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11193
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: -613.136897569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2513 -5.0270 1.8801 5.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6548 -71.5756 -78.6087 -3.6263 -3.7804 1.6771

JOB |

Energies

Energy Value Units
SCF Done: -613.136896386 Eh
Zero-point correction 0.197407 Eh
Thermal correction to Energy 0.211012 Eh
Thermal correction to Enthalpy 0.211957 Eh
Thermal correction to Gibbs Free Energy 0.156525 Eh
Sum of electronic and zero-point Energies -612.939489 Eh
Sum of electronic and thermal Energies -612.925884 Eh
Sum of electronic and thermal Enthalpies -612.924940 Eh
Sum of electronic and thermal Free Energies -612.980372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0922 5.2115 1.5287 5.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8255 -71.3117 -78.9484 -2.9060 3.6319 -2.0832

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