GENERAL INFO

Title: 000068789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 F 1 N 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: -967.215836595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6857 2.0847 -1.8453 3.8683

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4086 -131.0345 -128.2654 -4.9925 -4.1432 8.6206

JOB |

Energies

Energy Value Units
SCF Done: -967.215762237 Eh
Zero-point correction 0.398333 Eh
Thermal correction to Energy 0.421855 Eh
Thermal correction to Enthalpy 0.422799 Eh
Thermal correction to Gibbs Free Energy 0.339014 Eh
Sum of electronic and zero-point Energies -966.817429 Eh
Sum of electronic and thermal Energies -966.793908 Eh
Sum of electronic and thermal Enthalpies -966.792963 Eh
Sum of electronic and thermal Free Energies -966.876749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8433 1.9371 1.7687 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3627 -131.5585 -127.8638 4.7603 -3.7183 -9.0868

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