GENERAL INFO

Title: 000033260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.901897603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4395 -1.3375 1.0560 2.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0012 -80.5246 -80.7592 -14.1584 2.4261 -0.1285

JOB |

Energies

Energy Value Units
SCF Done: -617.901919186 Eh
Zero-point correction 0.290637 Eh
Thermal correction to Energy 0.305487 Eh
Thermal correction to Enthalpy 0.306431 Eh
Thermal correction to Gibbs Free Energy 0.246071 Eh
Sum of electronic and zero-point Energies -617.611283 Eh
Sum of electronic and thermal Energies -617.596433 Eh
Sum of electronic and thermal Enthalpies -617.595488 Eh
Sum of electronic and thermal Free Energies -617.655849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3934 -1.3610 1.1295 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5352 -81.2486 -80.7646 -14.0331 2.9104 -0.0014

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