GENERAL INFO

Title: 000170489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -537.050455505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2034 -2.9891 0.3819 3.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8609 -70.1542 -69.4133 -4.5692 1.4118 5.2823

JOB |

Energies

Energy Value Units
SCF Done: -537.050398726 Eh
Zero-point correction 0.189201 Eh
Thermal correction to Energy 0.200476 Eh
Thermal correction to Enthalpy 0.201420 Eh
Thermal correction to Gibbs Free Energy 0.150865 Eh
Sum of electronic and zero-point Energies -536.861198 Eh
Sum of electronic and thermal Energies -536.849922 Eh
Sum of electronic and thermal Enthalpies -536.848978 Eh
Sum of electronic and thermal Free Energies -536.899534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9986 -3.0449 0.5114 3.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4366 -74.3149 -66.6273 3.9442 0.1031 -3.9661

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