GENERAL INFO

Title: 000090266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57477
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: -613.145961787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4828 3.0452 0.9435 3.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8998 -74.8775 -75.8315 1.5104 1.1315 -1.9293

JOB |

Energies

Energy Value Units
SCF Done: -613.145925875 Eh
Zero-point correction 0.198849 Eh
Thermal correction to Energy 0.212134 Eh
Thermal correction to Enthalpy 0.213078 Eh
Thermal correction to Gibbs Free Energy 0.156512 Eh
Sum of electronic and zero-point Energies -612.947077 Eh
Sum of electronic and thermal Energies -612.933792 Eh
Sum of electronic and thermal Enthalpies -612.932847 Eh
Sum of electronic and thermal Free Energies -612.989413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7106 -3.1231 0.3736 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6197 -75.6289 -75.0258 1.1596 -1.1545 2.0559

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