GENERAL INFO

Title: 000188695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 F 1 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: -915.290188610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7720 -0.9803 2.7803 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3996 -129.7380 -128.9064 -6.2715 13.9407 -1.1268

JOB |

Energies

Energy Value Units
SCF Done: -915.290178140 Eh
Zero-point correction 0.441545 Eh
Thermal correction to Energy 0.461044 Eh
Thermal correction to Enthalpy 0.461988 Eh
Thermal correction to Gibbs Free Energy 0.395592 Eh
Sum of electronic and zero-point Energies -914.848633 Eh
Sum of electronic and thermal Energies -914.829134 Eh
Sum of electronic and thermal Enthalpies -914.828190 Eh
Sum of electronic and thermal Free Energies -914.894586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7743 0.9493 2.7880 4.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7174 -129.8104 -128.8882 -6.1474 -14.1614 1.0712

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