GENERAL INFO

Title: 000083810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 4
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: -727.491258660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2218 -0.8857 -0.0625 2.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5742 -80.2104 -86.7568 -10.6136 -4.7173 -1.3274

JOB |

Energies

Energy Value Units
SCF Done: -727.491285313 Eh
Zero-point correction 0.227792 Eh
Thermal correction to Energy 0.244622 Eh
Thermal correction to Enthalpy 0.245566 Eh
Thermal correction to Gibbs Free Energy 0.182866 Eh
Sum of electronic and zero-point Energies -727.263493 Eh
Sum of electronic and thermal Energies -727.246663 Eh
Sum of electronic and thermal Enthalpies -727.245719 Eh
Sum of electronic and thermal Free Energies -727.308420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1957 -0.9508 -0.0447 2.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2968 -81.0699 -86.3930 11.1984 -3.5844 1.3124

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