GENERAL INFO

Title: 000130697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -951.192946304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3897 0.1702 1.2315 2.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6335 -121.6694 -125.0590 -0.8419 12.5772 -5.7307

JOB |

Energies

Energy Value Units
SCF Done: -951.192932048 Eh
Zero-point correction 0.417405 Eh
Thermal correction to Energy 0.436941 Eh
Thermal correction to Enthalpy 0.437885 Eh
Thermal correction to Gibbs Free Energy 0.370956 Eh
Sum of electronic and zero-point Energies -950.775527 Eh
Sum of electronic and thermal Energies -950.755991 Eh
Sum of electronic and thermal Enthalpies -950.755047 Eh
Sum of electronic and thermal Free Energies -950.821976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3867 0.1754 -1.2366 2.6937

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9432 -121.6699 -124.9712 0.8824 12.4490 5.6809

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