GENERAL INFO

Title: 000028567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.448177068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8718 1.5845 0.0928 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0475 -78.5911 -85.6137 10.2726 0.2230 -0.1268

JOB |

Energies

Energy Value Units
SCF Done: -652.448180758 Eh
Zero-point correction 0.226732 Eh
Thermal correction to Energy 0.239983 Eh
Thermal correction to Enthalpy 0.240927 Eh
Thermal correction to Gibbs Free Energy 0.187879 Eh
Sum of electronic and zero-point Energies -652.221449 Eh
Sum of electronic and thermal Energies -652.208197 Eh
Sum of electronic and thermal Enthalpies -652.207253 Eh
Sum of electronic and thermal Free Energies -652.260302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8968 -1.5411 -0.0026 3.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6622 -78.4359 -85.6035 -10.4441 -0.0072 -0.0224

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