GENERAL INFO

Title: 000079053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 F 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: -649.861373169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6316 -1.9014 1.1504 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8532 -99.6166 -95.6000 16.1493 -9.1154 0.1215

JOB |

Energies

Energy Value Units
SCF Done: -649.861372826 Eh
Zero-point correction 0.401680 Eh
Thermal correction to Energy 0.421995 Eh
Thermal correction to Enthalpy 0.422939 Eh
Thermal correction to Gibbs Free Energy 0.349054 Eh
Sum of electronic and zero-point Energies -649.459693 Eh
Sum of electronic and thermal Energies -649.439378 Eh
Sum of electronic and thermal Enthalpies -649.438434 Eh
Sum of electronic and thermal Free Energies -649.512318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6286 -1.7787 1.3336 2.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8002 -99.5201 -95.7224 15.1564 -10.6883 0.5427

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