GENERAL INFO

Title: 000188642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117643
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: -616.734115801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0510 1.2287 2.0175 2.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1411 -80.4997 -76.0682 -3.8635 1.0486 7.2499

JOB |

Energies

Energy Value Units
SCF Done: -616.734104591 Eh
Zero-point correction 0.266379 Eh
Thermal correction to Energy 0.280118 Eh
Thermal correction to Enthalpy 0.281062 Eh
Thermal correction to Gibbs Free Energy 0.228523 Eh
Sum of electronic and zero-point Energies -616.467726 Eh
Sum of electronic and thermal Energies -616.453987 Eh
Sum of electronic and thermal Enthalpies -616.453043 Eh
Sum of electronic and thermal Free Energies -616.505581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 -1.2627 -1.9966 2.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9094 -80.4091 -76.5173 3.4920 -1.1520 7.4604

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