GENERAL INFO

Title: 000291691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.614036281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0481 0.7379 0.0733 0.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5481 -102.8313 -101.0148 -8.2526 -0.5741 -0.2070

JOB |

Energies

Energy Value Units
SCF Done: -803.614056252 Eh
Zero-point correction 0.241397 Eh
Thermal correction to Energy 0.257727 Eh
Thermal correction to Enthalpy 0.258671 Eh
Thermal correction to Gibbs Free Energy 0.197035 Eh
Sum of electronic and zero-point Energies -803.372659 Eh
Sum of electronic and thermal Energies -803.356329 Eh
Sum of electronic and thermal Enthalpies -803.355385 Eh
Sum of electronic and thermal Free Energies -803.417021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0806 -0.7387 0.0094 0.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3687 -102.2737 -100.9934 -10.3825 -0.0279 0.0418

Report data Creative Commons License
This HTML file Creative Commons License