GENERAL INFO

Title: 000269534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5
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: -840.677380093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2312 4.8352 -0.0330 5.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8991 -90.3876 -107.4411 1.7474 9.6650 0.0197

JOB |

Energies

Energy Value Units
SCF Done: -840.677370181 Eh
Zero-point correction 0.238912 Eh
Thermal correction to Energy 0.256612 Eh
Thermal correction to Enthalpy 0.257556 Eh
Thermal correction to Gibbs Free Energy 0.191353 Eh
Sum of electronic and zero-point Energies -840.438458 Eh
Sum of electronic and thermal Energies -840.420758 Eh
Sum of electronic and thermal Enthalpies -840.419814 Eh
Sum of electronic and thermal Free Energies -840.486017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6874 4.5959 0.1192 5.3253

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7589 -90.5139 -107.6117 -3.5893 9.5106 -0.0320

Report data Creative Commons License
This HTML file Creative Commons License