GENERAL INFO

Title: 000068838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 F 1 N 1 O 3
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: -1042.32300013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2949 2.0069 -1.6566 2.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5768 -133.3216 -126.1444 11.6032 0.1160 -12.5820

JOB |

Energies

Energy Value Units
SCF Done: -1042.32302001 Eh
Zero-point correction 0.399974 Eh
Thermal correction to Energy 0.425150 Eh
Thermal correction to Enthalpy 0.426094 Eh
Thermal correction to Gibbs Free Energy 0.343253 Eh
Sum of electronic and zero-point Energies -1041.923046 Eh
Sum of electronic and thermal Energies -1041.897870 Eh
Sum of electronic and thermal Enthalpies -1041.896926 Eh
Sum of electronic and thermal Free Energies -1041.979767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5840 -2.2721 1.1645 2.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1429 -129.1610 -131.0307 -12.5212 -2.3690 -11.2028

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