GENERAL INFO

Title: 000102982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 17 O 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -2151.16033484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4704 1.4753 0.3981 1.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6780 -148.4155 -154.1885 5.1798 2.0413 1.0159

JOB |

Energies

Energy Value Units
SCF Done: -2151.16036998 Eh
Zero-point correction 0.107331 Eh
Thermal correction to Energy 0.134365 Eh
Thermal correction to Enthalpy 0.135309 Eh
Thermal correction to Gibbs Free Energy 0.044719 Eh
Sum of electronic and zero-point Energies -2151.053039 Eh
Sum of electronic and thermal Energies -2151.026005 Eh
Sum of electronic and thermal Enthalpies -2151.025061 Eh
Sum of electronic and thermal Free Energies -2151.115651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5131 -1.4650 0.3835 1.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3503 -149.2922 -153.6485 -5.7297 0.8746 -1.9161

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