GENERAL INFO

Title: 000245436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O3
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: -616.754803939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4720 -2.3187 -2.0337 3.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3104 -83.5806 -81.6601 -1.3546 1.0261 -3.4624

JOB |

Energies

Energy Value Units
SCF Done: -616.754839329 Eh
Zero-point correction 0.267649 Eh
Thermal correction to Energy 0.281883 Eh
Thermal correction to Enthalpy 0.282828 Eh
Thermal correction to Gibbs Free Energy 0.225839 Eh
Sum of electronic and zero-point Energies -616.487190 Eh
Sum of electronic and thermal Energies -616.472956 Eh
Sum of electronic and thermal Enthalpies -616.472012 Eh
Sum of electronic and thermal Free Energies -616.529000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7071 -2.8270 -0.8797 3.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6203 -85.2038 -79.1462 -0.0624 1.8942 -1.4046

Report data Creative Commons License
This HTML file Creative Commons License