GENERAL INFO

Title: 000220160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128360
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: -727.584461097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2326 3.1457 0.1392 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3481 -85.5047 -91.4355 10.8484 0.4245 0.0920

JOB |

Energies

Energy Value Units
SCF Done: -727.584453396 Eh
Zero-point correction 0.230363 Eh
Thermal correction to Energy 0.245297 Eh
Thermal correction to Enthalpy 0.246241 Eh
Thermal correction to Gibbs Free Energy 0.189851 Eh
Sum of electronic and zero-point Energies -727.354090 Eh
Sum of electronic and thermal Energies -727.339157 Eh
Sum of electronic and thermal Enthalpies -727.338213 Eh
Sum of electronic and thermal Free Energies -727.394603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1884 -3.1517 0.0063 3.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0658 -85.9047 -91.4325 11.0053 -0.0105 -0.0036

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