GENERAL INFO

Title: 000016646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12273
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: -613.071773486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2588 0.8923 0.7102 1.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9772 -72.1895 -77.1657 -16.1085 0.5297 1.2402

JOB |

Energies

Energy Value Units
SCF Done: -613.071782051 Eh
Zero-point correction 0.198760 Eh
Thermal correction to Energy 0.211396 Eh
Thermal correction to Enthalpy 0.212340 Eh
Thermal correction to Gibbs Free Energy 0.158577 Eh
Sum of electronic and zero-point Energies -612.873022 Eh
Sum of electronic and thermal Energies -612.860386 Eh
Sum of electronic and thermal Enthalpies -612.859442 Eh
Sum of electronic and thermal Free Energies -612.913205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2787 -0.9690 0.5578 1.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4308 -72.5326 -77.2961 -15.8900 -2.8754 -0.4615

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