GENERAL INFO

Title: 000005122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -852.804505948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 1.5302 -2.0922 2.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3458 -114.2687 -113.3532 7.7606 -9.9941 -2.5829

JOB |

Energies

Energy Value Units
SCF Done: -852.804488889 Eh
Zero-point correction 0.367864 Eh
Thermal correction to Energy 0.388143 Eh
Thermal correction to Enthalpy 0.389088 Eh
Thermal correction to Gibbs Free Energy 0.317947 Eh
Sum of electronic and zero-point Energies -852.436625 Eh
Sum of electronic and thermal Energies -852.416345 Eh
Sum of electronic and thermal Enthalpies -852.415401 Eh
Sum of electronic and thermal Free Energies -852.486542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 0.8913 2.4335 2.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3846 -115.3496 -112.3673 -4.8999 -11.9691 2.1581

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