GENERAL INFO

Title: 000006160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 F 1 N 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: -928.908213625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 1.3915 2.3385 2.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5266 -120.3561 -126.9262 4.3096 -0.3229 5.0258

JOB |

Energies

Energy Value Units
SCF Done: -928.908123292 Eh
Zero-point correction 0.381060 Eh
Thermal correction to Energy 0.400444 Eh
Thermal correction to Enthalpy 0.401388 Eh
Thermal correction to Gibbs Free Energy 0.330116 Eh
Sum of electronic and zero-point Energies -928.527063 Eh
Sum of electronic and thermal Energies -928.507679 Eh
Sum of electronic and thermal Enthalpies -928.506735 Eh
Sum of electronic and thermal Free Energies -928.578008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 2.4808 1.1179 2.7213

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4673 -117.8527 -129.5864 3.5828 -2.6660 -1.3612

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