GENERAL INFO

Title: 000031954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19869
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: -652.402025917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0400 0.3172 1.9683 2.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0658 -76.3558 -83.1790 5.3828 -5.1464 5.6638

JOB |

Energies

Energy Value Units
SCF Done: -652.402026440 Eh
Zero-point correction 0.226979 Eh
Thermal correction to Energy 0.241332 Eh
Thermal correction to Enthalpy 0.242276 Eh
Thermal correction to Gibbs Free Energy 0.182125 Eh
Sum of electronic and zero-point Energies -652.175047 Eh
Sum of electronic and thermal Energies -652.160695 Eh
Sum of electronic and thermal Enthalpies -652.159750 Eh
Sum of electronic and thermal Free Energies -652.219901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0314 -0.5905 1.9089 2.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4154 -74.9728 -84.9045 4.8025 5.5186 -4.6085

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