GENERAL INFO

Title: 000124534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -651.209928298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2701 1.5266 -2.3092 3.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3132 -82.9439 -83.3750 9.8144 -3.4863 0.6726

JOB |

Energies

Energy Value Units
SCF Done: -651.209902196 Eh
Zero-point correction 0.204152 Eh
Thermal correction to Energy 0.217811 Eh
Thermal correction to Enthalpy 0.218755 Eh
Thermal correction to Gibbs Free Energy 0.160971 Eh
Sum of electronic and zero-point Energies -651.005750 Eh
Sum of electronic and thermal Energies -650.992091 Eh
Sum of electronic and thermal Enthalpies -650.991147 Eh
Sum of electronic and thermal Free Energies -651.048931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2204 1.5282 2.3350 3.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4980 -82.3714 -83.8403 -9.6094 -3.2870 -1.1634

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