GENERAL INFO

Title: 000220080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128406
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: -616.748817538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7385 1.5537 -1.8754 3.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4031 -81.4826 -80.4520 -3.9638 -0.1481 -2.2047

JOB |

Energies

Energy Value Units
SCF Done: -616.748798112 Eh
Zero-point correction 0.263375 Eh
Thermal correction to Energy 0.278876 Eh
Thermal correction to Enthalpy 0.279820 Eh
Thermal correction to Gibbs Free Energy 0.219167 Eh
Sum of electronic and zero-point Energies -616.485423 Eh
Sum of electronic and thermal Energies -616.469922 Eh
Sum of electronic and thermal Enthalpies -616.468978 Eh
Sum of electronic and thermal Free Energies -616.529631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5988 -2.3297 -1.1171 3.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9254 -78.6707 -82.9308 -2.6521 1.5636 1.0141

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