GENERAL INFO

Title: 000107063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86207
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: -617.848384982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4592 1.3304 -2.2602 2.6626

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0992 -71.7888 -82.3670 -1.4810 -0.7385 0.2753

JOB |

Energies

Energy Value Units
SCF Done: -617.848416717 Eh
Zero-point correction 0.283871 Eh
Thermal correction to Energy 0.301081 Eh
Thermal correction to Enthalpy 0.302025 Eh
Thermal correction to Gibbs Free Energy 0.235947 Eh
Sum of electronic and zero-point Energies -617.564546 Eh
Sum of electronic and thermal Energies -617.547336 Eh
Sum of electronic and thermal Enthalpies -617.546391 Eh
Sum of electronic and thermal Free Energies -617.612470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4278 -1.1687 -2.3532 2.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1854 -71.8956 -81.9613 -1.6895 0.4653 0.5058

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