GENERAL INFO

Title: 000239187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O4
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: -727.486002989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2494 -0.1698 1.1067 1.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0833 -82.6170 -91.1717 2.1650 8.5586 0.9876

JOB |

Energies

Energy Value Units
SCF Done: -727.486012793 Eh
Zero-point correction 0.231544 Eh
Thermal correction to Energy 0.246459 Eh
Thermal correction to Enthalpy 0.247403 Eh
Thermal correction to Gibbs Free Energy 0.188737 Eh
Sum of electronic and zero-point Energies -727.254469 Eh
Sum of electronic and thermal Energies -727.239554 Eh
Sum of electronic and thermal Enthalpies -727.238610 Eh
Sum of electronic and thermal Free Energies -727.297276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2571 -0.1664 -1.0984 1.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0153 -82.5891 -91.0946 -2.2311 8.5933 -1.3073

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