GENERAL INFO

Title: 000136763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -726.292897915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 2.6047 0.2706 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2444 -90.7199 -86.3195 0.5527 0.6110 -0.4986

JOB |

Energies

Energy Value Units
SCF Done: -726.292907912 Eh
Zero-point correction 0.207968 Eh
Thermal correction to Energy 0.222653 Eh
Thermal correction to Enthalpy 0.223597 Eh
Thermal correction to Gibbs Free Energy 0.164490 Eh
Sum of electronic and zero-point Energies -726.084940 Eh
Sum of electronic and thermal Energies -726.070255 Eh
Sum of electronic and thermal Enthalpies -726.069311 Eh
Sum of electronic and thermal Free Energies -726.128418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 2.6113 0.2073 2.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2414 -90.4106 -86.2974 0.0542 0.7424 -0.4464

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