GENERAL INFO

Title: 000143636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 5
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: -840.733952357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3921 -1.2474 -1.8753 4.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0417 -100.8179 -102.3178 4.8933 0.6433 0.0491

JOB |

Energies

Energy Value Units
SCF Done: -840.733941244 Eh
Zero-point correction 0.238895 Eh
Thermal correction to Energy 0.256779 Eh
Thermal correction to Enthalpy 0.257723 Eh
Thermal correction to Gibbs Free Energy 0.190403 Eh
Sum of electronic and zero-point Energies -840.495046 Eh
Sum of electronic and thermal Energies -840.477163 Eh
Sum of electronic and thermal Enthalpies -840.476218 Eh
Sum of electronic and thermal Free Energies -840.543539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3928 -1.2993 -1.8381 4.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1659 -100.9943 -102.4483 3.9913 1.3270 0.0463

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