GENERAL INFO

Title: 000225386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.512458438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9029 1.5236 -1.7907 2.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5334 -72.8273 -73.9128 2.6236 -0.3917 0.0914

JOB |

Energies

Energy Value Units
SCF Done: -541.512468047 Eh
Zero-point correction 0.257708 Eh
Thermal correction to Energy 0.272909 Eh
Thermal correction to Enthalpy 0.273854 Eh
Thermal correction to Gibbs Free Energy 0.213955 Eh
Sum of electronic and zero-point Energies -541.254760 Eh
Sum of electronic and thermal Energies -541.239559 Eh
Sum of electronic and thermal Enthalpies -541.238615 Eh
Sum of electronic and thermal Free Energies -541.298513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1745 1.8174 -1.2894 2.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9575 -75.4480 -73.8187 -0.4474 0.1099 -0.5905

Report data Creative Commons License
This HTML file Creative Commons License