GENERAL INFO

Title: 000171269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108046
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: -652.412272639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4615 -0.4055 1.8654 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6042 -74.6228 -89.7141 2.1368 -4.1145 0.8672

JOB |

Energies

Energy Value Units
SCF Done: -652.412265023 Eh
Zero-point correction 0.225385 Eh
Thermal correction to Energy 0.239866 Eh
Thermal correction to Enthalpy 0.240811 Eh
Thermal correction to Gibbs Free Energy 0.184140 Eh
Sum of electronic and zero-point Energies -652.186880 Eh
Sum of electronic and thermal Energies -652.172399 Eh
Sum of electronic and thermal Enthalpies -652.171454 Eh
Sum of electronic and thermal Free Energies -652.228125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6221 -0.5626 1.6838 2.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3686 -74.3292 -90.5477 2.3767 -2.0136 1.3382

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