GENERAL INFO

Title: 000015572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11366
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: -613.118536987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7292 1.0232 -1.7513 2.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4845 -81.5390 -77.6247 -5.2678 0.2539 -2.8939

JOB |

Energies

Energy Value Units
SCF Done: -613.118599591 Eh
Zero-point correction 0.201151 Eh
Thermal correction to Energy 0.212905 Eh
Thermal correction to Enthalpy 0.213849 Eh
Thermal correction to Gibbs Free Energy 0.162047 Eh
Sum of electronic and zero-point Energies -612.917449 Eh
Sum of electronic and thermal Energies -612.905695 Eh
Sum of electronic and thermal Enthalpies -612.904751 Eh
Sum of electronic and thermal Free Energies -612.956552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7537 -0.6959 -1.8957 2.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1739 -82.9889 -76.6107 -3.3918 -1.0772 2.1937

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