GENERAL INFO

Title: 000240308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152570
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: -727.518880658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5663 -0.2863 0.2964 0.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2297 -90.6091 -91.0577 1.7547 -5.3711 11.0900

JOB |

Energies

Energy Value Units
SCF Done: -727.518889333 Eh
Zero-point correction 0.231748 Eh
Thermal correction to Energy 0.246518 Eh
Thermal correction to Enthalpy 0.247462 Eh
Thermal correction to Gibbs Free Energy 0.189195 Eh
Sum of electronic and zero-point Energies -727.287142 Eh
Sum of electronic and thermal Energies -727.272372 Eh
Sum of electronic and thermal Enthalpies -727.271427 Eh
Sum of electronic and thermal Free Energies -727.329694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5739 -0.2802 0.2873 0.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0243 -89.7859 -92.2212 1.2974 -4.8637 11.0606

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