GENERAL INFO

Title: 000009915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -916.489487494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2275 -1.3058 -0.6989 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1160 -129.6297 -123.9638 -7.2006 -6.0906 -0.8168

JOB |

Energies

Energy Value Units
SCF Done: -916.489458655 Eh
Zero-point correction 0.463905 Eh
Thermal correction to Energy 0.484170 Eh
Thermal correction to Enthalpy 0.485114 Eh
Thermal correction to Gibbs Free Energy 0.417480 Eh
Sum of electronic and zero-point Energies -916.025554 Eh
Sum of electronic and thermal Energies -916.005289 Eh
Sum of electronic and thermal Enthalpies -916.004344 Eh
Sum of electronic and thermal Free Energies -916.071979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2299 1.3539 -0.5908 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9689 -129.6670 -123.9796 -7.6002 5.8500 0.4771

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