GENERAL INFO

Title: 000103497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83671
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: -613.164903079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6824 0.7403 -2.2855 2.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2574 -79.7693 -80.4540 6.6843 7.7291 -3.1039

JOB |

Energies

Energy Value Units
SCF Done: -613.164907286 Eh
Zero-point correction 0.199645 Eh
Thermal correction to Energy 0.212431 Eh
Thermal correction to Enthalpy 0.213375 Eh
Thermal correction to Gibbs Free Energy 0.159419 Eh
Sum of electronic and zero-point Energies -612.965263 Eh
Sum of electronic and thermal Energies -612.952476 Eh
Sum of electronic and thermal Enthalpies -612.951532 Eh
Sum of electronic and thermal Free Energies -613.005488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7165 0.7597 2.2534 2.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5322 -79.8597 -80.4794 -6.3554 7.5647 3.2635

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