GENERAL INFO

Title: 000012910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 F 1 N 2 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: -908.105726181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0666 1.2321 0.5104 1.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8205 -122.0064 -124.4318 5.6897 6.4674 1.6064

JOB |

Energies

Energy Value Units
SCF Done: -908.105670111 Eh
Zero-point correction 0.382854 Eh
Thermal correction to Energy 0.404603 Eh
Thermal correction to Enthalpy 0.405547 Eh
Thermal correction to Gibbs Free Energy 0.329425 Eh
Sum of electronic and zero-point Energies -907.722816 Eh
Sum of electronic and thermal Energies -907.701068 Eh
Sum of electronic and thermal Enthalpies -907.700123 Eh
Sum of electronic and thermal Free Energies -907.776245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1182 -1.1257 -0.7087 1.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2416 -122.7103 -124.1879 -3.7241 -6.5723 1.6794

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