GENERAL INFO

Title: 000091305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 4
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: -650.213463514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3656 -0.8588 0.3753 1.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4790 -65.2306 -79.9389 3.1615 10.8168 -1.6797

JOB |

Energies

Energy Value Units
SCF Done: -650.213459993 Eh
Zero-point correction 0.194033 Eh
Thermal correction to Energy 0.208671 Eh
Thermal correction to Enthalpy 0.209615 Eh
Thermal correction to Gibbs Free Energy 0.149636 Eh
Sum of electronic and zero-point Energies -650.019427 Eh
Sum of electronic and thermal Energies -650.004789 Eh
Sum of electronic and thermal Enthalpies -650.003845 Eh
Sum of electronic and thermal Free Energies -650.063824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3511 -0.8653 -0.3744 1.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3145 -65.2491 -80.0617 -3.3661 10.7262 1.8659

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