GENERAL INFO

Title: 000106730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3
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: -616.694582827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8284 -0.2943 2.6290 2.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1632 -77.3297 -83.0294 0.1941 -1.7496 -2.0778

JOB |

Energies

Energy Value Units
SCF Done: -616.694585286 Eh
Zero-point correction 0.262944 Eh
Thermal correction to Energy 0.279220 Eh
Thermal correction to Enthalpy 0.280164 Eh
Thermal correction to Gibbs Free Energy 0.216025 Eh
Sum of electronic and zero-point Energies -616.431641 Eh
Sum of electronic and thermal Energies -616.415365 Eh
Sum of electronic and thermal Enthalpies -616.414421 Eh
Sum of electronic and thermal Free Energies -616.478560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7878 -0.1741 -2.6520 2.7720

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9526 -77.5275 -83.0409 -0.3845 -1.1865 2.1146

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