GENERAL INFO

Title: 000101369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82738
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: -613.153481313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2372 -0.0118 -2.7894 2.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1026 -68.5692 -84.8547 -0.0188 -5.9830 -0.0815

JOB |

Energies

Energy Value Units
SCF Done: -613.153481289 Eh
Zero-point correction 0.197161 Eh
Thermal correction to Energy 0.210856 Eh
Thermal correction to Enthalpy 0.211800 Eh
Thermal correction to Gibbs Free Energy 0.152910 Eh
Sum of electronic and zero-point Energies -612.956320 Eh
Sum of electronic and thermal Energies -612.942625 Eh
Sum of electronic and thermal Enthalpies -612.941681 Eh
Sum of electronic and thermal Free Energies -613.000571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2330 0.0006 2.7897 2.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0316 -68.5689 -84.9647 0.0021 5.6406 -0.0041

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