GENERAL INFO

Title: 000092841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59694
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: -651.192731894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3207 -0.0185 -0.0022 3.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0382 -80.5958 -85.6642 -15.3315 -0.6694 0.1453

JOB |

Energies

Energy Value Units
SCF Done: -651.192743128 Eh
Zero-point correction 0.203932 Eh
Thermal correction to Energy 0.218064 Eh
Thermal correction to Enthalpy 0.219009 Eh
Thermal correction to Gibbs Free Energy 0.161522 Eh
Sum of electronic and zero-point Energies -650.988811 Eh
Sum of electronic and thermal Energies -650.974679 Eh
Sum of electronic and thermal Enthalpies -650.973735 Eh
Sum of electronic and thermal Free Energies -651.031221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3208 -0.0306 0.0015 3.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2423 -81.0414 -85.6687 15.0176 0.0235 -0.0214

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