GENERAL INFO

Title: 000152544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98679
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: -613.162757393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5088 2.3497 1.7314 2.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6391 -74.4307 -73.5416 9.2348 3.6267 -0.3443

JOB |

Energies

Energy Value Units
SCF Done: -613.162730443 Eh
Zero-point correction 0.199298 Eh
Thermal correction to Energy 0.211939 Eh
Thermal correction to Enthalpy 0.212883 Eh
Thermal correction to Gibbs Free Energy 0.158878 Eh
Sum of electronic and zero-point Energies -612.963433 Eh
Sum of electronic and thermal Energies -612.950791 Eh
Sum of electronic and thermal Enthalpies -612.949847 Eh
Sum of electronic and thermal Free Energies -613.003853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4389 2.3195 1.7901 2.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6360 -73.3665 -74.8295 8.4549 3.6626 -1.4683

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