GENERAL INFO

Title: 000067101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -948.801229108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7411 0.0374 -1.1589 2.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2219 -120.9708 -124.9561 -16.5789 3.1967 -2.6626

JOB |

Energies

Energy Value Units
SCF Done: -948.801230978 Eh
Zero-point correction 0.372070 Eh
Thermal correction to Energy 0.390598 Eh
Thermal correction to Enthalpy 0.391543 Eh
Thermal correction to Gibbs Free Energy 0.326848 Eh
Sum of electronic and zero-point Energies -948.429161 Eh
Sum of electronic and thermal Energies -948.410633 Eh
Sum of electronic and thermal Enthalpies -948.409688 Eh
Sum of electronic and thermal Free Energies -948.474383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7503 0.0429 -1.1447 2.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7668 -120.9896 -124.8766 -16.5791 2.8368 -2.7830

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