GENERAL INFO

Title: 000194018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -765.639098281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3815 -0.8966 0.5663 1.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8356 -110.6902 -93.2949 -2.3148 -2.7783 -3.9383

JOB |

Energies

Energy Value Units
SCF Done: -765.639096979 Eh
Zero-point correction 0.237660 Eh
Thermal correction to Energy 0.252774 Eh
Thermal correction to Enthalpy 0.253718 Eh
Thermal correction to Gibbs Free Energy 0.195671 Eh
Sum of electronic and zero-point Energies -765.401437 Eh
Sum of electronic and thermal Energies -765.386323 Eh
Sum of electronic and thermal Enthalpies -765.385379 Eh
Sum of electronic and thermal Free Energies -765.443426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3446 -0.9208 -0.6141 1.7415

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7646 -110.6789 -93.3741 2.8660 -2.4679 3.7870

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