GENERAL INFO

Title: 000227622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143043
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: -616.755818871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9606 -1.6388 1.7835 2.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4327 -75.4788 -86.4082 4.9134 -10.2666 -0.2643

JOB |

Energies

Energy Value Units
SCF Done: -616.755847285 Eh
Zero-point correction 0.263295 Eh
Thermal correction to Energy 0.279419 Eh
Thermal correction to Enthalpy 0.280363 Eh
Thermal correction to Gibbs Free Energy 0.217356 Eh
Sum of electronic and zero-point Energies -616.492552 Eh
Sum of electronic and thermal Energies -616.476429 Eh
Sum of electronic and thermal Enthalpies -616.475485 Eh
Sum of electronic and thermal Free Energies -616.538491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8655 1.4339 -1.9958 2.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4015 -76.0743 -87.0653 -3.8436 10.2998 -1.0219

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