GENERAL INFO

Title: 000186702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112315
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: -617.933173249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 -0.6214 1.4010 1.5536

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8152 -84.8294 -79.6035 -11.9687 -2.9060 -2.7233

JOB |

Energies

Energy Value Units
SCF Done: -617.933134166 Eh
Zero-point correction 0.287248 Eh
Thermal correction to Energy 0.302527 Eh
Thermal correction to Enthalpy 0.303472 Eh
Thermal correction to Gibbs Free Energy 0.246835 Eh
Sum of electronic and zero-point Energies -617.645887 Eh
Sum of electronic and thermal Energies -617.630607 Eh
Sum of electronic and thermal Enthalpies -617.629662 Eh
Sum of electronic and thermal Free Energies -617.686299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2065 -0.5672 -1.4316 1.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3705 -84.2893 -79.3438 12.0918 -2.5167 2.8405

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