GENERAL INFO

Title: 000166872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -803.648345248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2048 -0.1254 -0.0411 0.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9567 -86.9745 -110.5676 -3.7798 3.8692 8.9552

JOB |

Energies

Energy Value Units
SCF Done: -803.648354820 Eh
Zero-point correction 0.237994 Eh
Thermal correction to Energy 0.256341 Eh
Thermal correction to Enthalpy 0.257285 Eh
Thermal correction to Gibbs Free Energy 0.186418 Eh
Sum of electronic and zero-point Energies -803.410361 Eh
Sum of electronic and thermal Energies -803.392014 Eh
Sum of electronic and thermal Enthalpies -803.391070 Eh
Sum of electronic and thermal Free Energies -803.461937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2120 0.1121 0.0459 0.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4245 -87.5681 -110.5435 3.2066 -2.7255 9.4059

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