GENERAL INFO

Title: 000164788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -841.711494481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0698 8.0840 -1.0074 9.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5328 -110.4129 -105.2051 3.2096 0.8211 -0.1933

JOB |

Energies

Energy Value Units
SCF Done: -841.711416592 Eh
Zero-point correction 0.249664 Eh
Thermal correction to Energy 0.265935 Eh
Thermal correction to Enthalpy 0.266879 Eh
Thermal correction to Gibbs Free Energy 0.206202 Eh
Sum of electronic and zero-point Energies -841.461752 Eh
Sum of electronic and thermal Energies -841.445482 Eh
Sum of electronic and thermal Enthalpies -841.444538 Eh
Sum of electronic and thermal Free Energies -841.505215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7282 7.6980 -0.0311 9.5955

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0417 -110.7952 -105.3472 5.2745 0.2508 -0.7045

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