GENERAL INFO

Title: 000009538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 F 1 O 1
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: -566.805667477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1648 1.9360 0.5342 2.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0322 -77.8782 -72.0660 21.9522 2.1796 -0.8126

JOB |

Energies

Energy Value Units
SCF Done: -566.805589970 Eh
Zero-point correction 0.270276 Eh
Thermal correction to Energy 0.286095 Eh
Thermal correction to Enthalpy 0.287039 Eh
Thermal correction to Gibbs Free Energy 0.222894 Eh
Sum of electronic and zero-point Energies -566.535314 Eh
Sum of electronic and thermal Energies -566.519495 Eh
Sum of electronic and thermal Enthalpies -566.518551 Eh
Sum of electronic and thermal Free Energies -566.582696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1752 -1.9566 0.4003 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3001 -78.3232 -71.9466 22.3827 -0.4266 0.1755

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