GENERAL INFO

Title: 000240152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.883598751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5435 -0.1847 -2.2605 2.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0739 -87.5690 -91.7535 -5.2537 -6.9844 -3.8813

JOB |

Energies

Energy Value Units
SCF Done: -691.883617573 Eh
Zero-point correction 0.268802 Eh
Thermal correction to Energy 0.284427 Eh
Thermal correction to Enthalpy 0.285371 Eh
Thermal correction to Gibbs Free Energy 0.224181 Eh
Sum of electronic and zero-point Energies -691.614816 Eh
Sum of electronic and thermal Energies -691.599191 Eh
Sum of electronic and thermal Enthalpies -691.598247 Eh
Sum of electronic and thermal Free Energies -691.659437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2653 0.9715 -2.1037 2.3323

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3700 -85.4192 -91.4058 -0.0154 -10.1282 -1.6829

Report data Creative Commons License
This HTML file Creative Commons License