GENERAL INFO

Title: 000011052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6232
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: -652.423388044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3757 0.0057 1.4089 3.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1952 -74.6723 -89.5904 -1.3162 4.5432 -0.6087

JOB |

Energies

Energy Value Units
SCF Done: -652.423386329 Eh
Zero-point correction 0.225497 Eh
Thermal correction to Energy 0.240287 Eh
Thermal correction to Enthalpy 0.241232 Eh
Thermal correction to Gibbs Free Energy 0.184105 Eh
Sum of electronic and zero-point Energies -652.197889 Eh
Sum of electronic and thermal Energies -652.183099 Eh
Sum of electronic and thermal Enthalpies -652.182155 Eh
Sum of electronic and thermal Free Energies -652.239281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4606 0.3475 -1.1339 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9828 -75.0537 -88.5715 2.2827 -5.0338 1.9602

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