GENERAL INFO

Title: 000089683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57901
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: -727.485303907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5166 -0.7917 -0.3144 2.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0083 -81.7790 -89.0779 -9.1911 -9.7825 -2.4167

JOB |

Energies

Energy Value Units
SCF Done: -727.485295002 Eh
Zero-point correction 0.228415 Eh
Thermal correction to Energy 0.244913 Eh
Thermal correction to Enthalpy 0.245857 Eh
Thermal correction to Gibbs Free Energy 0.184666 Eh
Sum of electronic and zero-point Energies -727.256880 Eh
Sum of electronic and thermal Energies -727.240382 Eh
Sum of electronic and thermal Enthalpies -727.239438 Eh
Sum of electronic and thermal Free Energies -727.300629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5654 0.5951 0.3525 2.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9207 -80.4042 -89.4766 9.0177 10.1779 -1.9793

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