GENERAL INFO

Title: 000194824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 F 1 O 3
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: -1104.76037085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3866 2.4784 0.2803 2.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9299 -160.0174 -142.4925 8.1918 -9.5068 3.1374

JOB |

Energies

Energy Value Units
SCF Done: -1104.76033599 Eh
Zero-point correction 0.466107 Eh
Thermal correction to Energy 0.494912 Eh
Thermal correction to Enthalpy 0.495856 Eh
Thermal correction to Gibbs Free Energy 0.400746 Eh
Sum of electronic and zero-point Energies -1104.294229 Eh
Sum of electronic and thermal Energies -1104.265424 Eh
Sum of electronic and thermal Enthalpies -1104.264480 Eh
Sum of electronic and thermal Free Energies -1104.359590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2704 2.2450 -1.1201 2.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5057 -152.6416 -146.8241 3.0296 -12.5341 9.4584

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