GENERAL INFO

Title: 000241785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146936
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: -727.522421265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6837 -3.3255 1.3955 5.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5343 -64.3566 -90.1280 -1.3376 3.8546 1.0574

JOB |

Energies

Energy Value Units
SCF Done: -727.522395550 Eh
Zero-point correction 0.228846 Eh
Thermal correction to Energy 0.245058 Eh
Thermal correction to Enthalpy 0.246002 Eh
Thermal correction to Gibbs Free Energy 0.184365 Eh
Sum of electronic and zero-point Energies -727.293550 Eh
Sum of electronic and thermal Energies -727.277338 Eh
Sum of electronic and thermal Enthalpies -727.276394 Eh
Sum of electronic and thermal Free Energies -727.338030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7272 -1.1929 0.8471 5.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8871 -69.5874 -89.2000 12.7648 0.7703 -1.1974

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