GENERAL INFO

Title: 000278344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O4
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: -690.684375367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7813 2.3722 1.1152 2.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1404 -78.1357 -86.3720 -4.6916 2.0140 -0.8340

JOB |

Energies

Energy Value Units
SCF Done: -690.684397013 Eh
Zero-point correction 0.245046 Eh
Thermal correction to Energy 0.261803 Eh
Thermal correction to Enthalpy 0.262747 Eh
Thermal correction to Gibbs Free Energy 0.198816 Eh
Sum of electronic and zero-point Energies -690.439351 Eh
Sum of electronic and thermal Energies -690.422594 Eh
Sum of electronic and thermal Enthalpies -690.421650 Eh
Sum of electronic and thermal Free Energies -690.485581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6599 -2.2850 -1.3498 2.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9470 -79.1430 -86.2293 4.8929 -1.8815 -0.2188

Report data Creative Commons License
This HTML file Creative Commons License