GENERAL INFO

Title: 000090499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57322
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: -613.153109122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5931 -2.7192 0.1123 2.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7374 -76.5588 -79.2130 -9.5789 1.5322 -0.3787

JOB |

Energies

Energy Value Units
SCF Done: -613.153120938 Eh
Zero-point correction 0.198700 Eh
Thermal correction to Energy 0.211723 Eh
Thermal correction to Enthalpy 0.212668 Eh
Thermal correction to Gibbs Free Energy 0.157062 Eh
Sum of electronic and zero-point Energies -612.954421 Eh
Sum of electronic and thermal Energies -612.941398 Eh
Sum of electronic and thermal Enthalpies -612.940453 Eh
Sum of electronic and thermal Free Energies -612.996059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5757 -2.7246 -0.0526 2.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5489 -76.7794 -79.2802 -9.4984 0.6229 -0.1619

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