GENERAL INFO

Title: 000069896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49576
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: -652.365559740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1645 -1.9049 -1.2823 2.5747

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4169 -82.3450 -84.7740 -8.7560 -3.8869 1.4962

JOB |

Energies

Energy Value Units
SCF Done: -652.365568610 Eh
Zero-point correction 0.224247 Eh
Thermal correction to Energy 0.239550 Eh
Thermal correction to Enthalpy 0.240494 Eh
Thermal correction to Gibbs Free Energy 0.180277 Eh
Sum of electronic and zero-point Energies -652.141321 Eh
Sum of electronic and thermal Energies -652.126019 Eh
Sum of electronic and thermal Enthalpies -652.125075 Eh
Sum of electronic and thermal Free Energies -652.185292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1872 -1.9958 1.1122 2.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5079 -81.4376 -85.4076 9.4940 -2.0814 -0.8566

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