GENERAL INFO

Title: 000158857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 1 F 21 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: -2551.12681187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6791 1.1595 -1.0421 3.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1069 -183.4062 -183.6382 7.6487 -8.0364 -1.4633

JOB |

Energies

Energy Value Units
SCF Done: -2551.12681029 Eh
Zero-point correction 0.124348 Eh
Thermal correction to Energy 0.156347 Eh
Thermal correction to Enthalpy 0.157292 Eh
Thermal correction to Gibbs Free Energy 0.060406 Eh
Sum of electronic and zero-point Energies -2551.002462 Eh
Sum of electronic and thermal Energies -2550.970463 Eh
Sum of electronic and thermal Enthalpies -2550.969519 Eh
Sum of electronic and thermal Free Energies -2551.066405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6696 0.7194 1.4025 3.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1919 -184.2850 -182.5918 -4.6162 -10.2954 1.3422

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