GENERAL INFO

Title: 000295904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186664
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: -616.715985407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0250 -0.7404 -1.9965 2.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0886 -75.9482 -80.1246 3.5309 4.7718 -0.6238

JOB |

Energies

Energy Value Units
SCF Done: -616.716006416 Eh
Zero-point correction 0.263323 Eh
Thermal correction to Energy 0.279629 Eh
Thermal correction to Enthalpy 0.280573 Eh
Thermal correction to Gibbs Free Energy 0.217957 Eh
Sum of electronic and zero-point Energies -616.452684 Eh
Sum of electronic and thermal Energies -616.436378 Eh
Sum of electronic and thermal Enthalpies -616.435433 Eh
Sum of electronic and thermal Free Energies -616.498050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0990 -0.6530 1.9500 2.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7139 -76.2202 -80.5675 -3.2563 4.6385 0.9767

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