GENERAL INFO

Title: 000015444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: -990.426314586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1041 4.1414 -1.3992 5.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4364 -139.7067 -129.4542 -5.8439 16.9154 -0.1166

JOB |

Energies

Energy Value Units
SCF Done: -990.426248546 Eh
Zero-point correction 0.444379 Eh
Thermal correction to Energy 0.465422 Eh
Thermal correction to Enthalpy 0.466366 Eh
Thermal correction to Gibbs Free Energy 0.396666 Eh
Sum of electronic and zero-point Energies -989.981869 Eh
Sum of electronic and thermal Energies -989.960827 Eh
Sum of electronic and thermal Enthalpies -989.959882 Eh
Sum of electronic and thermal Free Energies -990.029582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0951 4.0707 1.6145 5.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2930 -139.4981 -129.9148 5.1379 17.7032 -0.2618

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