GENERAL INFO

Title: 000227414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143218
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: -616.740480163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9602 -0.0899 0.4426 1.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5889 -69.3102 -85.7491 5.1880 -0.8241 -1.8128

JOB |

Energies

Energy Value Units
SCF Done: -616.740486014 Eh
Zero-point correction 0.266875 Eh
Thermal correction to Energy 0.282006 Eh
Thermal correction to Enthalpy 0.282950 Eh
Thermal correction to Gibbs Free Energy 0.223029 Eh
Sum of electronic and zero-point Energies -616.473611 Eh
Sum of electronic and thermal Energies -616.458480 Eh
Sum of electronic and thermal Enthalpies -616.457536 Eh
Sum of electronic and thermal Free Energies -616.517457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9591 -0.1276 -0.4354 1.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2959 -69.4264 -85.8826 -5.2457 -0.7296 1.2215

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