GENERAL INFO

Title: 000231059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O4
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: -765.604412667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8720 -0.9820 -0.5435 2.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1280 -87.4581 -90.4507 0.9903 -1.7633 2.1013

JOB |

Energies

Energy Value Units
SCF Done: -765.604428513 Eh
Zero-point correction 0.236235 Eh
Thermal correction to Energy 0.251735 Eh
Thermal correction to Enthalpy 0.252679 Eh
Thermal correction to Gibbs Free Energy 0.191940 Eh
Sum of electronic and zero-point Energies -765.368193 Eh
Sum of electronic and thermal Energies -765.352694 Eh
Sum of electronic and thermal Enthalpies -765.351750 Eh
Sum of electronic and thermal Free Energies -765.412488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8305 1.1648 0.2468 2.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0024 -86.3611 -91.8079 0.0326 0.1722 0.2609

Report data Creative Commons License
This HTML file Creative Commons License