GENERAL INFO

Title: 000177754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 F 1 O 2
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: -798.968006698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5547 -2.5201 1.9451 3.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1557 -106.8541 -108.6833 -18.1647 15.6921 0.6905

JOB |

Energies

Energy Value Units
SCF Done: -798.968050207 Eh
Zero-point correction 0.386695 Eh
Thermal correction to Energy 0.408644 Eh
Thermal correction to Enthalpy 0.409588 Eh
Thermal correction to Gibbs Free Energy 0.330860 Eh
Sum of electronic and zero-point Energies -798.581355 Eh
Sum of electronic and thermal Energies -798.559406 Eh
Sum of electronic and thermal Enthalpies -798.558462 Eh
Sum of electronic and thermal Free Energies -798.637190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5440 -2.6785 -1.7301 3.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3300 -107.2214 -108.5086 19.7595 14.3051 -0.8803

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